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

C19H15NO6S2 — CID 67298985

IUPAC5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc(C(=O)O)cc2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C19H15NO6S2/c1-11-4-2-3-5-14(11)20(28(25)26)15-10-16(27-17(15)19(23)24)12-6-8-13(9-7-12)18(21)22/h2-10H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyHPMWCDUJFADTAD-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.39
Rot. Bonds6

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

5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (PubChem CID 67298985) has the molecular formula C19H15NO6S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
PubChem CID67298985
Molecular FormulaC19H15NO6S2
Molecular Weight417.46 g/mol
Exact Mass417.03
IUPAC Name5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc(C(=O)O)cc2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C19H15NO6S2/c1-11-4-2-3-5-14(11)20(28(25)26)15-10-16(27-17(15)19(23)24)12-6-8-13(9-7-12)18(21)22/h2-10H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyHPMWCDUJFADTAD-UHFFFAOYSA-N
XLogP4.39
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299196
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
3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 67298970
5-[4-(methanesulfonamido)phenyl]-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298982
5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299390
5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67298972
5-(2,5-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415112
5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67299037
2-(2-hydroxyphenyl)-4-(2-methyl-N-sulfinoanilino)thiophene
CID 91803018

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (CID 67298985) is 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is Cc1ccccc1N(c1cc(-c2ccc(C(=O)O)cc2)sc1C(=O)O)S(=O)O.
What is the InChIKey of 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The InChIKey is HPMWCDUJFADTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6S2/c1-11-4-2-3-5-14(11)20(28(25)26)15-10-16(27-17(15)19(23)24)12-6-8-13(9-7-12)18(21)22/h2-10H,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 67298985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).