3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid

C12H8Cl2N2O3S — CID 82833189

IUPAC3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccsc1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H8Cl2N2O3S/c13-8-3-6(11(17)18)4-9(14)10(8)16-12(19)15-7-1-2-20-5-7/h1-5H,(H,17,18)(H2,15,16,19)
InChIKeyJSLGBCOXXCEXMP-UHFFFAOYSA-N
MW331.18 g/mol
LogP4.40
Rot. Bonds3

About 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid

3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid (PubChem CID 82833189) has the molecular formula C12H8Cl2N2O3S and a molecular weight of 331.18 g/mol. Its IUPAC name is 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
PubChem CID82833189
Molecular FormulaC12H8Cl2N2O3S
Molecular Weight331.18 g/mol
Exact Mass329.96
IUPAC Name3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccsc1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H8Cl2N2O3S/c13-8-3-6(11(17)18)4-9(14)10(8)16-12(19)15-7-1-2-20-5-7/h1-5H,(H,17,18)(H2,15,16,19)
InChIKeyJSLGBCOXXCEXMP-UHFFFAOYSA-N
XLogP4.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 82812211
3-chloro-4-hydroxy-N-thiophen-3-ylbenzamide
CID 64988130
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388674
3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
CID 82811622
3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid
CID 91682686
4-chloro-N-thiophen-3-ylbenzamide
CID 174503980
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 82840614
3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 23205948
(2R)-2-(2-chlorophenyl)-2-(thiophen-3-ylcarbamoylamino)acetic acid
CID 107316089
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid (CID 82833189) is 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid is O=C(Nc1ccsc1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid?
The InChIKey is JSLGBCOXXCEXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3S/c13-8-3-6(11(17)18)4-9(14)10(8)16-12(19)15-7-1-2-20-5-7/h1-5H,(H,17,18)(H2,15,16,19).
What are the key properties of 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid has a molecular weight of 331.18 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82833189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).