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

C16H18N2O6S2 — CID 20577813

IUPACN,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3sccc3C(O)C2C(=O)NO)cc1
InChIInChI=1S/C16H18N2O6S2/c1-24-10-2-4-11(5-3-10)26(22,23)18-8-6-13-12(7-9-25-13)15(19)14(18)16(20)17-21/h2-5,7,9,14-15,19,21H,6,8H2,1H3,(H,17,20)
InChIKeyVDPKHAXQMDJEII-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.91
Rot. Bonds4

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

N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide (PubChem CID 20577813) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide.

Molecular Properties

Compound NameN,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
PubChem CID20577813
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC NameN,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3sccc3C(O)C2C(=O)NO)cc1
InChIInChI=1S/C16H18N2O6S2/c1-24-10-2-4-11(5-3-10)26(22,23)18-8-6-13-12(7-9-25-13)15(19)14(18)16(20)17-21/h2-5,7,9,14-15,19,21H,6,8H2,1H3,(H,17,20)
InChIKeyVDPKHAXQMDJEII-UHFFFAOYSA-N
XLogP0.91
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.91
H-Bond Donors ≤ 53
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
(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 139966455
methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57030008
methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 139966453
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57051372
methyl 5-(4-bromophenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565449
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
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-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565495
(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866164
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581

Frequently Asked Questions

What is the IUPAC name of N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The IUPAC name of N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide (CID 20577813) is N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide.
What is the SMILES notation for N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The canonical SMILES for N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide is COc1ccc(S(=O)(=O)N2CCc3sccc3C(O)C2C(=O)NO)cc1.
What is the InChIKey of N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The InChIKey is VDPKHAXQMDJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-24-10-2-4-11(5-3-10)26(22,23)18-8-6-13-12(7-9-25-13)15(19)14(18)16(20)17-21/h2-5,7,9,14-15,19,21H,6,8H2,1H3,(H,17,20).
What are the key properties of N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide is sourced from PubChem (CID 20577813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).