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

C18H14N2O6S2 — CID 67298970

IUPAC3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C18H14N2O6S2/c1-11-4-2-3-5-14(11)19(28(25)26)15-10-16(27-17(15)18(21)22)12-6-8-13(9-7-12)20(23)24/h2-10H,1H3,(H,21,22)(H,25,26)
InChIKeyVOXPWQARAVFCKE-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.60
Rot. Bonds6

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

3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid (PubChem CID 67298970) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
PubChem CID67298970
Molecular FormulaC18H14N2O6S2
Molecular Weight418.45 g/mol
Exact Mass418.03
IUPAC Name3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C18H14N2O6S2/c1-11-4-2-3-5-14(11)19(28(25)26)15-10-16(27-17(15)18(21)22)12-6-8-13(9-7-12)20(23)24/h2-10H,1H3,(H,21,22)(H,25,26)
InChIKeyVOXPWQARAVFCKE-UHFFFAOYSA-N
XLogP4.60
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-(4-carboxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298985
5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298973
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-(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-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
CID 101485140
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
1-N-methyl-1-N-(2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507646
N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide
CID 23995211

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid (CID 67298970) is 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid is Cc1ccccc1N(c1cc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O)S(=O)O.
What is the InChIKey of 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
The InChIKey is VOXPWQARAVFCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c1-11-4-2-3-5-14(11)19(28(25)26)15-10-16(27-17(15)18(21)22)12-6-8-13(9-7-12)20(23)24/h2-10H,1H3,(H,21,22)(H,25,26).
What are the key properties of 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67298970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).