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

C18H13Cl2NO4S2 — CID 67299367

IUPAC5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C18H13Cl2NO4S2/c1-10-4-2-3-5-14(10)21(27(24)25)15-9-16(26-17(15)18(22)23)11-6-7-12(19)13(20)8-11/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyFQFFKNPYZRHRCT-UHFFFAOYSA-N
MW442.35 g/mol
LogP6.00
Rot. Bonds5

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

5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (PubChem CID 67299367) has the molecular formula C18H13Cl2NO4S2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
PubChem CID67299367
Molecular FormulaC18H13Cl2NO4S2
Molecular Weight442.35 g/mol
Exact Mass440.97
IUPAC Name5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
SMILESCc1ccccc1N(c1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)S(=O)O
InChIInChI=1S/C18H13Cl2NO4S2/c1-10-4-2-3-5-14(10)21(27(24)25)15-9-16(26-17(15)18(22)23)11-6-7-12(19)13(20)8-11/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyFQFFKNPYZRHRCT-UHFFFAOYSA-N
XLogP6.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(2,5-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415112
5-(3-aminophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67298973
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-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid
CID 71740079
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
5-(3,4-dichlorophenyl)-3-(propan-2-ylcarbamoylamino)thiophene-2-carboxylic acid
CID 71739952

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid (CID 67299367) is 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is Cc1ccccc1N(c1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)S(=O)O.
What is the InChIKey of 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
The InChIKey is FQFFKNPYZRHRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4S2/c1-10-4-2-3-5-14(10)21(27(24)25)15-9-16(26-17(15)18(22)23)11-6-7-12(19)13(20)8-11/h2-9H,1H3,(H,22,23)(H,24,25).
What are the key properties of 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid?
5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid has a molecular weight of 442.35 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 67299367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).