(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide

C23H24N2O5S3 — CID 139966455

IUPAC(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3sccc3[C@@H](CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C23H24N2O5S3/c1-30-16-7-9-18(10-8-16)33(28,29)25-13-11-21-19(12-14-31-21)20(22(25)23(26)24-27)15-32-17-5-3-2-4-6-17/h2-10,12,14,20,22,27H,11,13,15H2,1H3,(H,24,26)/t20-,22-/m1/s1
InChIKeyHRQULIBLCJYLJD-IFMALSPDSA-N
MW504.66 g/mol
LogP3.75
Rot. Bonds7

About (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide

(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide (PubChem CID 139966455) has the molecular formula C23H24N2O5S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
PubChem CID139966455
Molecular FormulaC23H24N2O5S3
Molecular Weight504.66 g/mol
Exact Mass504.08
IUPAC Name(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3sccc3[C@@H](CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C23H24N2O5S3/c1-30-16-7-9-18(10-8-16)33(28,29)25-13-11-21-19(12-14-31-21)20(22(25)23(26)24-27)15-32-17-5-3-2-4-6-17/h2-10,12,14,20,22,27H,11,13,15H2,1H3,(H,24,26)/t20-,22-/m1/s1
InChIKeyHRQULIBLCJYLJD-IFMALSPDSA-N
XLogP3.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 57016021
N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 20577813
methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 139966453
methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57051372
methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57030008
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
(2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide
CID 10928924
methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate
CID 139966482
methyl 5-(4-bromophenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565449
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide
CID 139902260
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
CID 10389610

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The IUPAC name of (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide (CID 139966455) is (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide.
What is the SMILES notation for (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The canonical SMILES for (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide is COc1ccc(S(=O)(=O)N2CCc3sccc3[C@@H](CSc3ccccc3)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The InChIKey is HRQULIBLCJYLJD-IFMALSPDSA-N. The full InChI is InChI=1S/C23H24N2O5S3/c1-30-16-7-9-18(10-8-16)33(28,29)25-13-11-21-19(12-14-31-21)20(22(25)23(26)24-27)15-32-17-5-3-2-4-6-17/h2-10,12,14,20,22,27H,11,13,15H2,1H3,(H,24,26)/t20-,22-/m1/s1.
What are the key properties of (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide is sourced from PubChem (CID 139966455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).