2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one

C116H145F6N19O9S9 — CID 158184750

About 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one

2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one (PubChem CID 158184750) has the molecular formula C116H145F6N19O9S9 and a molecular weight of 2352.15 g/mol. Its IUPAC name is 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one.

Molecular Properties

• Compound Name: 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one
• PubChem CID: 158184750
• Molecular Formula: C116H145F6N19O9S9
• Molecular Weight: 2352.15 g/mol
• Exact Mass: 2349.89
• IUPAC Name: 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one
• SMILES: CC(C)N1CCC(=O)CC1.CC(C)N1CCc2c(sc(N)c2-c2nc3cc(F)ccc3s2)C1.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(C)C)C2)C(=O)OC(C)(C)C.CCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(C)C)C2.Cc1nc2cc(F)ccc2s1.N#CCc1nc2cc(F)ccc2s1.Nc1cc(F)ccc1S.[C-]#[N+]CC#N
• InChI: InChI=1S/C29H39FN4O3S2.C24H31FN4OS2.C17H18FN3S2.C12H23NO4.C9H5FN2S.C8H6FNS.C8H15NO.C6H6FNS.C3H2N2/c1-8-18(4)34(28(36)37-29(5,6)7)14-12-24(35)32-27-25(20-11-13-33(17(2)3)16-23(20)39-27)26-31-21-15-19(30)9-10-22(21)38-26;1-5-15(4)26-10-8-21(30)28-24-22(17-9-11-29(14(2)3)13-20(17)32-24)23-27-18-12-16(25)6-7-19(18)31-23;1-9(2)21-6-5-11-14(8-21)22-16(19)15(11)17-20-12-7-10(18)3-4-13(12)23-17;1-6-9(2)13(8-7-10(14)15)11(16)17-12(3,4)5;10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;1-5-10-7-4-6(9)2-3-8(7)11-5;1-7(2)9-5-3-8(10)4-6-9;7-4-1-2-6(9)5(8)3-4;1-5-3-2-4/h9-10,15,17-18H,8,11-14,16H2,1-7H3,(H,32,35);6-7,12,14-15,26H,5,8-11,13H2,1-4H3,(H,28,30);3-4,7,9H,5-6,8,19H2,1-2H3;9H,6-8H2,1-5H3,(H,14,15);1-2,5H,3H2;2-4H,1H3;7H,3-6H2,1-2H3;1-3,9H,8H2;3H2
• InChIKey: FYZXYWLFPUIPHD-UHFFFAOYSA-N
• XLogP: 28.38
• TPSA: 365.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.15
LogP ≤ 5	28.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one?

The IUPAC name of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one (CID 158184750) is 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one.

What is the SMILES notation for 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one?

The canonical SMILES for 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one is CC(C)N1CCC(=O)CC1.CC(C)N1CCc2c(sc(N)c2-c2nc3cc(F)ccc3s2)C1.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(C)C)C2)C(=O)OC(C)(C)C.CCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(C)C)C2.Cc1nc2cc(F)ccc2s1.N#CCc1nc2cc(F)ccc2s1.Nc1cc(F)ccc1S.[C-]#[N+]CC#N.

What is the InChIKey of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one?

The InChIKey is FYZXYWLFPUIPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O3S2.C24H31FN4OS2.C17H18FN3S2.C12H23NO4.C9H5FN2S.C8H6FNS.C8H15NO.C6H6FNS.C3H2N2/c1-8-18(4)34(28(36)37-29(5,6)7)14-12-24(35)32-27-25(20-11-13-33(17(2)3)16-23(20)39-27)26-31-21-15-19(30)9-10-22(21)38-26;1-5-15(4)26-10-8-21(30)28-24-22(17-9-11-29(14(2)3)13-20(17)32-24)23-27-18-12-16(25)6-7-19(18)31-23;1-9(2)21-6-5-11-14(8-21)22-16(19)15(11)17-20-12-7-10(18)3-4-13(12)23-17;1-6-9(2)13(8-7-10(14)15)11(16)17-12(3,4)5;10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;1-5-10-7-4-6(9)2-3-8(7)11-5;1-7(2)9-5-3-8(10)4-6-9;7-4-1-2-6(9)5(8)3-4;1-5-3-2-4/h9-10,15,17-18H,8,11-14,16H2,1-7H3,(H,32,35);6-7,12,14-15,26H,5,8-11,13H2,1-4H3,(H,28,30);3-4,7,9H,5-6,8,19H2,1-2H3;9H,6-8H2,1-5H3,(H,14,15);1-2,5H,3H2;2-4H,1H3;7H,3-6H2,1-2H3;1-3,9H,8H2;3H2.

What are the key properties of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one?

2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one has a molecular weight of 2352.15 g/mol, XLogP of 28.38, 25 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl N-butan-2-yl-N-[3-[[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]carbamate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;1-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 158184750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).