3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid

C21H16ClNO6S2 — CID 67525640

IUPAC3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2CC2(C(=O)O)N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)O)c1
InChIInChI=1S/C21H16ClNO6S2/c22-15-6-4-12(5-7-15)17-8-9-18(30-17)23(31(28)29)21(20(26)27)11-16(21)13-2-1-3-14(10-13)19(24)25/h1-10,16H,11H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyUCKSQCSPSVYKLV-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.72
Rot. Bonds7

About 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid

3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid (PubChem CID 67525640) has the molecular formula C21H16ClNO6S2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid
PubChem CID67525640
Molecular FormulaC21H16ClNO6S2
Molecular Weight477.95 g/mol
Exact Mass477.01
IUPAC Name3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2CC2(C(=O)O)N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)O)c1
InChIInChI=1S/C21H16ClNO6S2/c22-15-6-4-12(5-7-15)17-8-9-18(30-17)23(31(28)29)21(20(26)27)11-16(21)13-2-1-3-14(10-13)19(24)25/h1-10,16H,11H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyUCKSQCSPSVYKLV-UHFFFAOYSA-N
XLogP4.72
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid 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 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid?
The IUPAC name of 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid (CID 67525640) is 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid is O=C(O)c1cccc(C2CC2(C(=O)O)N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)O)c1.
What is the InChIKey of 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid?
The InChIKey is UCKSQCSPSVYKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO6S2/c22-15-6-4-12(5-7-15)17-8-9-18(30-17)23(31(28)29)21(20(26)27)11-16(21)13-2-1-3-14(10-13)19(24)25/h1-10,16H,11H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid?
3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid has a molecular weight of 477.95 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxy-2-[[5-(4-chlorophenyl)thiophen-2-yl]-sulfinoamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 67525640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).