5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid

C18H14Cl2N2O4S3 — CID 131968440

IUPAC5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid
SMILESCOc1ccc(SNc2cc(Cl)c(Cl)cc2NS(=O)c2cccs2)cc1C(=O)O
InChIInChI=1S/C18H14Cl2N2O4S3/c1-26-16-5-4-10(7-11(16)18(23)24)28-21-14-8-12(19)13(20)9-15(14)22-29(25)17-3-2-6-27-17/h2-9,21-22H,1H3,(H,23,24)
InChIKeyYPRMHNLAEVGWCW-UHFFFAOYSA-N
MW489.43 g/mol
LogP6.02
Rot. Bonds8

About 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid

5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid (PubChem CID 131968440) has the molecular formula C18H14Cl2N2O4S3 and a molecular weight of 489.43 g/mol. Its IUPAC name is 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid
PubChem CID131968440
Molecular FormulaC18H14Cl2N2O4S3
Molecular Weight489.43 g/mol
Exact Mass487.95
IUPAC Name5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid
SMILESCOc1ccc(SNc2cc(Cl)c(Cl)cc2NS(=O)c2cccs2)cc1C(=O)O
InChIInChI=1S/C18H14Cl2N2O4S3/c1-26-16-5-4-10(7-11(16)18(23)24)28-21-14-8-12(19)13(20)9-15(14)22-29(25)17-3-2-6-27-17/h2-9,21-22H,1H3,(H,23,24)
InChIKeyYPRMHNLAEVGWCW-UHFFFAOYSA-N
XLogP6.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide
CID 131968441
5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid
CID 143551269
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
5-[(5-amino-2-methoxy-3-pyridinyl)sulfinamoyl]-2-methoxybenzoic acid
CID 166909251
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23100908
1-(2-methoxy-4-methylphenyl)-2-thiophen-2-ylsulfinylethanone
CID 64640483
2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid
CID 143484840
5-(3-carbonochloridoyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoyl chloride
CID 10714255
5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid
CID 10720199

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid?
The IUPAC name of 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid (CID 131968440) is 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid?
The canonical SMILES for 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid is COc1ccc(SNc2cc(Cl)c(Cl)cc2NS(=O)c2cccs2)cc1C(=O)O.
What is the InChIKey of 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid?
The InChIKey is YPRMHNLAEVGWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4S3/c1-26-16-5-4-10(7-11(16)18(23)24)28-21-14-8-12(19)13(20)9-15(14)22-29(25)17-3-2-6-27-17/h2-9,21-22H,1H3,(H,23,24).
What are the key properties of 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid?
5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid has a molecular weight of 489.43 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)anilino]sulfanyl-2-methoxybenzoic acid is sourced from PubChem (CID 131968440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).