acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide

C93H107N15O12S8 — CID 157375419

About acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide

acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 157375419) has the molecular formula C93H107N15O12S8 and a molecular weight of 1883.51 g/mol. Its IUPAC name is acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
• PubChem CID: 157375419
• Molecular Formula: C93H107N15O12S8
• Molecular Weight: 1883.51 g/mol
• Exact Mass: 1881.60
• IUPAC Name: acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.Cc1ccc(S)c(N)c1.Cc1ccc2sc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.Cc1ccc2sc(CC#N)nc2c1.[C-]#[N+]CC#N
• InChI: InChI=1S/C22H25N3O3S2.C20H23N3O2S2.C17H17N3OS2.C10H8N2S.C10H17NO3.C7H9NS.C4H6O3.C3H2N2/c1-12-6-7-16-15(10-12)24-20(29-16)18-14-8-9-25(21(27)28-22(3,4)5)11-17(14)30-19(18)23-13(2)26;1-11-5-6-14-13(9-11)22-18(27-14)16-12-7-8-23(10-15(12)26-17(16)21)19(24)25-20(2,3)4;1-9-3-4-13-12(7-9)20-17(22-13)15-11-5-6-18-8-14(11)23-16(15)19-10(2)21;1-7-2-3-9-8(6-7)12-10(13-9)4-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5-2-3-7(9)6(8)4-5;1-3(5)7-4(2)6;1-5-3-2-4/h6-7,10H,8-9,11H2,1-5H3,(H,23,26);5-6,9H,7-8,10,21H2,1-4H3;3-4,7,18H,5-6,8H2,1-2H3,(H,19,21);2-3,6H,4H2,1H3;4-7H2,1-3H3;2-4,9H,8H2,1H3;1-2H3;3H2
• InChIKey: BKGRTMIKDKIRAH-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 374.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 6
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1883.51
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

The IUPAC name of acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide (CID 157375419) is acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide.

What is the SMILES notation for acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

The canonical SMILES for acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.Cc1ccc(S)c(N)c1.Cc1ccc2sc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.Cc1ccc2sc(CC#N)nc2c1.[C-]#[N+]CC#N.

What is the InChIKey of acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

The InChIKey is BKGRTMIKDKIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2.C20H23N3O2S2.C17H17N3OS2.C10H8N2S.C10H17NO3.C7H9NS.C4H6O3.C3H2N2/c1-12-6-7-16-15(10-12)24-20(29-16)18-14-8-9-25(21(27)28-22(3,4)5)11-17(14)30-19(18)23-13(2)26;1-11-5-6-14-13(9-11)22-18(27-14)16-12-7-8-23(10-15(12)26-17(16)21)19(24)25-20(2,3)4;1-9-3-4-13-12(7-9)20-17(22-13)15-11-5-6-18-8-14(11)23-16(15)19-10(2)21;1-7-2-3-9-8(6-7)12-10(13-9)4-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5-2-3-7(9)6(8)4-5;1-3(5)7-4(2)6;1-5-3-2-4/h6-7,10H,8-9,11H2,1-5H3,(H,23,26);5-6,9H,7-8,10,21H2,1-4H3;3-4,7,18H,5-6,8H2,1-2H3,(H,19,21);2-3,6H,4H2,1H3;4-7H2,1-3H3;2-4,9H,8H2,1H3;1-2H3;3H2.

What are the key properties of acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 1883.51 g/mol, XLogP of 21.38, 6 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;2-amino-4-methylbenzenethiol;tert-butyl 2-acetamido-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-isocyanoacetonitrile;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 157375419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).