2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene

C18H13FNO4S2- — CID 67299149

IUPAC2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
SMILESCc1ccc(N(c2cc(-c3ccc(F)cc3)sc2C(=O)O)S(=O)[O-])cc1
InChIInChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10H,1H3,(H,21,22)(H,23,24)/p-1
InChIKeyQHCHWNGQUSMCHU-UHFFFAOYSA-M
MW390.44 g/mol
LogP4.49
Rot. Bonds5

About 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene

2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene (PubChem CID 67299149) has the molecular formula C18H13FNO4S2- and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene.

Molecular Properties

Compound Name2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
PubChem CID67299149
Molecular FormulaC18H13FNO4S2-
Molecular Weight390.44 g/mol
Exact Mass390.03
IUPAC Name2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
SMILESCc1ccc(N(c2cc(-c3ccc(F)cc3)sc2C(=O)O)S(=O)[O-])cc1
InChIInChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10H,1H3,(H,21,22)(H,23,24)/p-1
InChIKeyQHCHWNGQUSMCHU-UHFFFAOYSA-M
XLogP4.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene 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

5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299196
2-chloro-4-fluoro-1-(4-methyl-N-sulfinatoanilino)benzene
CID 174587193
5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67298972
2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene
CID 91217146
5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298985
3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 67298970
2-(4-fluorophenyl)-5-(4-methyl-N-sulfinoanilino)-1,3-thiazole
CID 175564732
5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298973
5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299367
5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298982
methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 59481701

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene?
The IUPAC name of 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene (CID 67299149) is 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene.
What is the SMILES notation for 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene?
The canonical SMILES for 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene is Cc1ccc(N(c2cc(-c3ccc(F)cc3)sc2C(=O)O)S(=O)[O-])cc1.
What is the InChIKey of 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene?
The InChIKey is QHCHWNGQUSMCHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10H,1H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene?
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene has a molecular weight of 390.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene is sourced from PubChem (CID 67299149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).