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

C18H16N2O4S2 — CID 67298973

IUPAC5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2cccc(N)c2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C18H16N2O4S2/c1-11-5-2-3-8-14(11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-6-4-7-13(19)9-12/h2-10H,19H2,1H3,(H,21,22)(H,23,24)
InChIKeyGCECXCAGZIOAEL-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.28
Rot. Bonds5

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

5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (PubChem CID 67298973) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
PubChem CID67298973
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2cccc(N)c2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C18H16N2O4S2/c1-11-5-2-3-8-14(11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-6-4-7-13(19)9-12/h2-10H,19H2,1H3,(H,21,22)(H,23,24)
InChIKeyGCECXCAGZIOAEL-UHFFFAOYSA-N
XLogP4.28
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67298972
5-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298985
5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299196
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-(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
3-amino-5-(3-methylphenyl)thiophene-2-carboxylic acid
CID 83036382
4-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (CID 67298973) is 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is Cc1ccccc1N(c1cc(-c2cccc(N)c2)sc1C(=O)O)S(=O)O.
What is the InChIKey of 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The InChIKey is GCECXCAGZIOAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-11-5-2-3-8-14(11)20(26(23)24)15-10-16(25-17(15)18(21)22)12-6-4-7-13(19)9-12/h2-10H,19H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 67298973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).