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

C26H32N4O5S3 — CID 10289862

IUPACN-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-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@@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H32N4O5S3/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/h3,6-7,10,13-15,17-19,31H,2,4-5,8-9,11-12,16H2,1H3,(H,28,33)(H,29,32)/t17-,18+,19+/m1/s1
InChIKeySLCLMBWGBFOLBR-QYZOEREBSA-N
MW576.77 g/mol
LogP3.51
Rot. Bonds6

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

N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 10289862) has the molecular formula C26H32N4O5S3 and a molecular weight of 576.77 g/mol. Its IUPAC name is N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide
PubChem CID10289862
Molecular FormulaC26H32N4O5S3
Molecular Weight576.77 g/mol
Exact Mass576.15
IUPAC NameN-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-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@@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H32N4O5S3/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/h3,6-7,10,13-15,17-19,31H,2,4-5,8-9,11-12,16H2,1H3,(H,28,33)(H,29,32)/t17-,18+,19+/m1/s1
InChIKeySLCLMBWGBFOLBR-QYZOEREBSA-N
XLogP3.51
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-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-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
The IUPAC name of N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide (CID 10289862) is N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide.
What is the SMILES notation for N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
The canonical SMILES for N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-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@@H](O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
The InChIKey is SLCLMBWGBFOLBR-QYZOEREBSA-N. The full InChI is InChI=1S/C26H32N4O5S3/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/h3,6-7,10,13-15,17-19,31H,2,4-5,8-9,11-12,16H2,1H3,(H,28,33)(H,29,32)/t17-,18+,19+/m1/s1.
What are the key properties of N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide?
N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 576.77 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]carbamoyl]cyclohexyl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 10289862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).