N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide

C23H24N2O5S3 — CID 139965495

IUPACN-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESCc1ccc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4cccs4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C23H24N2O5S3/c1-16-4-6-17(7-5-16)18-8-9-20(32-18)23(15-21(26)24-28)10-11-25(12-14-33(23,29)30)22(27)19-3-2-13-31-19/h2-9,13,28H,10-12,14-15H2,1H3,(H,24,26)
InChIKeyFQSZMAMGLPTCKR-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.84
Rot. Bonds5

About N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide

N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (PubChem CID 139965495) has the molecular formula C23H24N2O5S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
PubChem CID139965495
Molecular FormulaC23H24N2O5S3
Molecular Weight504.66 g/mol
Exact Mass504.08
IUPAC NameN-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESCc1ccc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4cccs4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C23H24N2O5S3/c1-16-4-6-17(7-5-16)18-8-9-20(32-18)23(15-21(26)24-28)10-11-25(12-14-33(23,29)30)22(27)19-3-2-13-31-19/h2-9,13,28H,10-12,14-15H2,1H3,(H,24,26)
InChIKeyFQSZMAMGLPTCKR-UHFFFAOYSA-N
XLogP3.84
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The IUPAC name of N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (CID 139965495) is N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is Cc1ccc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4cccs4)CCS3(=O)=O)s2)cc1.
What is the InChIKey of N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The InChIKey is FQSZMAMGLPTCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S3/c1-16-4-6-17(7-5-16)18-8-9-20(32-18)23(15-21(26)24-28)10-11-25(12-14-33(23,29)30)22(27)19-3-2-13-31-19/h2-9,13,28H,10-12,14-15H2,1H3,(H,24,26).
What are the key properties of N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide has a molecular weight of 504.66 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is sourced from PubChem (CID 139965495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).