5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

C18H14FNO4S2 — CID 67415776

IUPAC5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1cccc(N(c2cc(-c3ccc(F)cc3)sc2C(=O)O)S(=O)O)c1
InChIInChI=1S/C18H14FNO4S2/c1-11-3-2-4-14(9-11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-5-7-13(19)8-6-12/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyBGNZGLNVLSEBRO-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.84
Rot. Bonds5

About 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid

5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (PubChem CID 67415776) has the molecular formula C18H14FNO4S2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
PubChem CID67415776
Molecular FormulaC18H14FNO4S2
Molecular Weight391.45 g/mol
Exact Mass391.03
IUPAC Name5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1cccc(N(c2cc(-c3ccc(F)cc3)sc2C(=O)O)S(=O)O)c1
InChIInChI=1S/C18H14FNO4S2/c1-11-3-2-4-14(9-11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-5-7-13(19)8-6-12/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyBGNZGLNVLSEBRO-UHFFFAOYSA-N
XLogP4.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid 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

2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299196
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
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
2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene
CID 91217146
5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299390
(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
CID 90875734
5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67298972
3-amino-5-(3-methylphenyl)thiophene-2-carboxylic acid
CID 83036382

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (CID 67415776) is 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is Cc1cccc(N(c2cc(-c3ccc(F)cc3)sc2C(=O)O)S(=O)O)c1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The InChIKey is BGNZGLNVLSEBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4S2/c1-11-3-2-4-14(9-11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-5-7-13(19)8-6-12/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 67415776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).