5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide

C27H35N3O3S2 — CID 66746116

About 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide

5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide (PubChem CID 66746116) has the molecular formula C27H35N3O3S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide
• PubChem CID: 66746116
• Molecular Formula: C27H35N3O3S2
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.21
• IUPAC Name: 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide
• SMILES: NC(=O)c1cc(-c2csc(CN3CCCCCC3)c2)cc2c(C3C[C@H]4CC[C@@H](C3)S4(O)O)c[nH]c12
• InChI: InChI=1S/C27H35N3O3S2/c28-27(31)24-13-17(19-9-20(34-16-19)15-30-7-3-1-2-4-8-30)12-23-25(14-29-26(23)24)18-10-21-5-6-22(11-18)35(21,32)33/h9,12-14,16,18,21-22,29,32-33H,1-8,10-11,15H2,(H2,28,31)/t18?,21-,22+
• InChIKey: FYNQKYPYKONBMK-CZAFVFSZSA-N
• XLogP: 6.53
• TPSA: 102.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide?

The IUPAC name of 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide (CID 66746116) is 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide.

What is the SMILES notation for 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide?

The canonical SMILES for 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide is NC(=O)c1cc(-c2csc(CN3CCCCCC3)c2)cc2c(C3C[C@H]4CC[C@@H](C3)S4(O)O)c[nH]c12.

What is the InChIKey of 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide?

The InChIKey is FYNQKYPYKONBMK-CZAFVFSZSA-N. The full InChI is InChI=1S/C27H35N3O3S2/c28-27(31)24-13-17(19-9-20(34-16-19)15-30-7-3-1-2-4-8-30)12-23-25(14-29-26(23)24)18-10-21-5-6-22(11-18)35(21,32)33/h9,12-14,16,18,21-22,29,32-33H,1-8,10-11,15H2,(H2,28,31)/t18?,21-,22+.

What are the key properties of 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide?

5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide has a molecular weight of 513.73 g/mol, XLogP of 6.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66746116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).