N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide

C26H30N4O5S3 — CID 10175182

IUPACN-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide
SMILESC[C@H]1CC[C@H](NC(=O)C2(NC(=O)c3cc4sccc4s3)CCCCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H30N4O5S3/c1-17-8-9-18(19(31)16-30(17)38(34,35)23-7-3-6-13-27-23)28-25(33)26(11-4-2-5-12-26)29-24(32)22-15-21-20(37-22)10-14-36-21/h3,6-7,10,13-15,17-18H,2,4-5,8-9,11-12,16H2,1H3,(H,28,33)(H,29,32)/t17-,18-/m0/s1
InChIKeyABYUKCWXOFYBFX-ROUUACIJSA-N
MW574.75 g/mol
LogP3.72
Rot. Bonds6

About N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide

N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 10175182) has the molecular formula C26H30N4O5S3 and a molecular weight of 574.75 g/mol. Its IUPAC name is N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide
PubChem CID10175182
Molecular FormulaC26H30N4O5S3
Molecular Weight574.75 g/mol
Exact Mass574.14
IUPAC NameN-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide
SMILESC[C@H]1CC[C@H](NC(=O)C2(NC(=O)c3cc4sccc4s3)CCCCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H30N4O5S3/c1-17-8-9-18(19(31)16-30(17)38(34,35)23-7-3-6-13-27-23)28-25(33)26(11-4-2-5-12-26)29-24(32)22-15-21-20(37-22)10-14-36-21/h3,6-7,10,13-15,17-18H,2,4-5,8-9,11-12,16H2,1H3,(H,28,33)(H,29,32)/t17-,18-/m0/s1
InChIKeyABYUKCWXOFYBFX-ROUUACIJSA-N
XLogP3.72
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
The IUPAC name of N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide (CID 10175182) is N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide.
What is the SMILES notation for N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
The canonical SMILES for N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide is C[C@H]1CC[C@H](NC(=O)C2(NC(=O)c3cc4sccc4s3)CCCCC2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
The InChIKey is ABYUKCWXOFYBFX-ROUUACIJSA-N. The full InChI is InChI=1S/C26H30N4O5S3/c1-17-8-9-18(19(31)16-30(17)38(34,35)23-7-3-6-13-27-23)28-25(33)26(11-4-2-5-12-26)29-24(32)22-15-21-20(37-22)10-14-36-21/h3,6-7,10,13-15,17-18H,2,4-5,8-9,11-12,16H2,1H3,(H,28,33)(H,29,32)/t17-,18-/m0/s1.
What are the key properties of N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S,7S)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 10175182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).