N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate

C97H121BrN12O7S8 — CID 157414782

About N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate

N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate (PubChem CID 157414782) has the molecular formula C97H121BrN12O7S8 and a molecular weight of 1903.55 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate
• PubChem CID: 157414782
• Molecular Formula: C97H121BrN12O7S8
• Molecular Weight: 1903.55 g/mol
• Exact Mass: 1900.64
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate
• SMILES: CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCNC2.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C1COC1)C2.CCOC(=O)CCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
• InChI: InChI=1S/C26H32N2O3S2.C24H30N4O2S2.C24H32N4OS2.C23H27BrN2OS2/c1-4-31-24(30)12-8-5-9-18(29)15-22-25(26-27-20-10-6-7-11-21(20)33-26)19-13-14-28(17(2)3)16-23(19)32-22;1-3-15(2)25-10-8-21(29)27-24-22(23-26-18-6-4-5-7-19(18)31-23)17-9-11-28(12-20(17)32-24)16-13-30-14-16;1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23/h6-7,10-11,17H,4-5,8-9,12-16H2,1-3H3;4-7,15-16,25H,3,8-14H2,1-2H3,(H,27,29);6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3/t;;16-;/m..0./s1
• InChIKey: BOSDMFVGGBVDNX-UPVXFDEVSA-N
• XLogP: 22.79
• TPSA: 225.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.55
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate (CID 157414782) is N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate is CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCNC2.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C1COC1)C2.CCOC(=O)CCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate?

The InChIKey is BOSDMFVGGBVDNX-UPVXFDEVSA-N. The full InChI is InChI=1S/C26H32N2O3S2.C24H30N4O2S2.C24H32N4OS2.C23H27BrN2OS2/c1-4-31-24(30)12-8-5-9-18(29)15-22-25(26-27-20-10-6-7-11-21(20)33-26)19-13-14-28(17(2)3)16-23(19)32-22;1-3-15(2)25-10-8-21(29)27-24-22(23-26-18-6-4-5-7-19(18)31-23)17-9-11-28(12-20(17)32-24)16-13-30-14-16;1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23/h6-7,10-11,17H,4-5,8-9,12-16H2,1-3H3;4-7,15-16,25H,3,8-14H2,1-2H3,(H,27,29);6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3/t;;16-;/m..0./s1.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate?

N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate has a molecular weight of 1903.55 g/mol, XLogP of 22.79, 34 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide;1-[3-(5-bromo-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 7-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-oxoheptanoate is sourced from PubChem (CID 157414782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).