N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

C37H35F3N6O2S4 — CID 145202042

About N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 145202042) has the molecular formula C37H35F3N6O2S4 and a molecular weight of 780.99 g/mol. Its IUPAC name is N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
• PubChem CID: 145202042
• Molecular Formula: C37H35F3N6O2S4
• Molecular Weight: 780.99 g/mol
• Exact Mass: 780.17
• IUPAC Name: N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
• SMILES: CCN1[C@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)[C@@H]1Cc1ccc2sc(-c3c(NC(C)=O)sc4c3CC(C(F)(F)F)NC4)nc2c1
• InChI: InChI=1S/C37H35F3N6O2S4/c1-5-46-17(2)12-22-31(36-44-23-8-6-7-9-26(23)49-36)34(43-19(4)48)52-32(22)25(46)14-20-10-11-27-24(13-20)45-35(50-27)30-21-15-29(37(38,39)40)41-16-28(21)51-33(30)42-18(3)47/h6-11,13,17,25,29,41H,5,12,14-16H2,1-4H3,(H,42,47)(H,43,48)/t17-,25+,29?/m1/s1
• InChIKey: XTYQBEIYFFXUOR-CHFWNOGHSA-N
• XLogP: 9.41
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.99
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?

The IUPAC name of N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (CID 145202042) is N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.

What is the SMILES notation for N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?

The canonical SMILES for N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is CCN1[C@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)[C@@H]1Cc1ccc2sc(-c3c(NC(C)=O)sc4c3CC(C(F)(F)F)NC4)nc2c1.

What is the InChIKey of N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?

The InChIKey is XTYQBEIYFFXUOR-CHFWNOGHSA-N. The full InChI is InChI=1S/C37H35F3N6O2S4/c1-5-46-17(2)12-22-31(36-44-23-8-6-7-9-26(23)49-36)34(43-19(4)48)52-32(22)25(46)14-20-10-11-27-24(13-20)45-35(50-27)30-21-15-29(37(38,39)40)41-16-28(21)51-33(30)42-18(3)47/h6-11,13,17,25,29,41H,5,12,14-16H2,1-4H3,(H,42,47)(H,43,48)/t17-,25+,29?/m1/s1.

What are the key properties of N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?

N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 780.99 g/mol, XLogP of 9.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 145202042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).