methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate

C20H17NO4S2 — CID 130370217

IUPACmethyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NSc2cccc(-c3ccc(C(C)=O)s3)c2)cc1O
InChIInChI=1S/C20H17NO4S2/c1-12(22)18-8-9-19(26-18)13-4-3-5-15(10-13)27-21-14-6-7-16(17(23)11-14)20(24)25-2/h3-11,21,23H,1-2H3
InChIKeySMEGLSNHLKWELY-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.23
Rot. Bonds6

About methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate

methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate (PubChem CID 130370217) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate
PubChem CID130370217
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Namemethyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NSc2cccc(-c3ccc(C(C)=O)s3)c2)cc1O
InChIInChI=1S/C20H17NO4S2/c1-12(22)18-8-9-19(26-18)13-4-3-5-15(10-13)27-21-14-6-7-16(17(23)11-14)20(24)25-2/h3-11,21,23H,1-2H3
InChIKeySMEGLSNHLKWELY-UHFFFAOYSA-N
XLogP5.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate
CID 130370076
methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate
CID 130370061
1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate
CID 130370038
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
1-[5-[3-(methoxymethyl)phenyl]thiophen-2-yl]ethanone
CID 54965439
1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone
CID 82541874
methyl 4-chlorosulfanyl-2-hydroxybenzoate
CID 87620166
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
5-acetyl-N-(3-methylsulfanylphenyl)thiophene-2-carboxamide
CID 9072643
pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370031
5-acetyl-N-(4-hydroxy-3-methoxyphenyl)thiophene-2-carboxamide
CID 131938402

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate (CID 130370217) is methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate is COC(=O)c1ccc(NSc2cccc(-c3ccc(C(C)=O)s3)c2)cc1O.
What is the InChIKey of methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate?
The InChIKey is SMEGLSNHLKWELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-12(22)18-8-9-19(26-18)13-4-3-5-15(10-13)27-21-14-6-7-16(17(23)11-14)20(24)25-2/h3-11,21,23H,1-2H3.
What are the key properties of methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate?
methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate has a molecular weight of 399.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate is sourced from PubChem (CID 130370217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).