2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C22H25ClN2O5S2 — CID 87977816

IUPAC2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESO=C(C[C@]1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)CC2CC2)CCS1(=O)=O)NO
InChIInChI=1S/C22H25ClN2O5S2/c23-17-5-3-16(4-6-17)18-7-8-19(31-18)22(14-20(26)24-28)9-10-25(11-12-32(22,29)30)21(27)13-15-1-2-15/h3-8,15,28H,1-2,9-14H2,(H,24,26)/t22-/m0/s1
InChIKeyZGOKGFFDPKHYCW-QFIPXVFZSA-N
MW497.04 g/mol
LogP3.61
Rot. Bonds6

About 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 87977816) has the molecular formula C22H25ClN2O5S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID87977816
Molecular FormulaC22H25ClN2O5S2
Molecular Weight497.04 g/mol
Exact Mass496.09
IUPAC Name2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESO=C(C[C@]1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)CC2CC2)CCS1(=O)=O)NO
InChIInChI=1S/C22H25ClN2O5S2/c23-17-5-3-16(4-6-17)18-7-8-19(31-18)22(14-20(26)24-28)9-10-25(11-12-32(22,29)30)21(27)13-15-1-2-15/h3-8,15,28H,1-2,9-14H2,(H,24,26)/t22-/m0/s1
InChIKeyZGOKGFFDPKHYCW-QFIPXVFZSA-N
XLogP3.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 87977816) is 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is O=C(C[C@]1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)CC2CC2)CCS1(=O)=O)NO.
What is the InChIKey of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is ZGOKGFFDPKHYCW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClN2O5S2/c23-17-5-3-16(4-6-17)18-7-8-19(31-18)22(14-20(26)24-28)9-10-25(11-12-32(22,29)30)21(27)13-15-1-2-15/h3-8,15,28H,1-2,9-14H2,(H,24,26)/t22-/m0/s1.
What are the key properties of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 497.04 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 87977816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).