5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene

C18H15N2O4S2- — CID 67298972

IUPAC5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
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)/p-1
InChIKeyGCECXCAGZIOAEL-UHFFFAOYSA-M
MW387.46 g/mol
LogP3.94
Rot. Bonds5

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

5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene (PubChem CID 67298972) has the molecular formula C18H15N2O4S2- and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene.

Molecular Properties

Compound Name5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
PubChem CID67298972
Molecular FormulaC18H15N2O4S2-
Molecular Weight387.46 g/mol
Exact Mass387.05
IUPAC Name5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene
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)/p-1
InChIKeyGCECXCAGZIOAEL-UHFFFAOYSA-M
XLogP3.94
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298973
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
3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 67298970
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-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
CID 67299037
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
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
2-(3-fluorophenyl)-4-(2-methyl-N-sulfinatoanilino)thiophene
CID 91182680
3-amino-5-(3-methylphenyl)thiophene-2-carboxylic acid
CID 83036382

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene?
The IUPAC name of 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene (CID 67298972) is 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene.
What is the SMILES notation for 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene?
The canonical SMILES for 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene is Cc1ccccc1N(c1cc(-c2cccc(N)c2)sc1C(=O)O)S(=O)[O-].
What is the InChIKey of 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene?
The InChIKey is GCECXCAGZIOAEL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene?
5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene has a molecular weight of 387.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-2-carboxy-3-(2-methyl-N-sulfinatoanilino)thiophene is sourced from PubChem (CID 67298972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).