3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid

C14H13BrN2O3S — CID 63113712

IUPAC3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1ccsc1)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H13BrN2O3S/c1-17(7-9-5-6-21-8-9)14(20)16-12-10(13(18)19)3-2-4-11(12)15/h2-6,8H,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyJSRNABOOZXODGB-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.87
Rot. Bonds4

About 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid

3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid (PubChem CID 63113712) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
PubChem CID63113712
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1ccsc1)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H13BrN2O3S/c1-17(7-9-5-6-21-8-9)14(20)16-12-10(13(18)19)3-2-4-11(12)15/h2-6,8H,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyJSRNABOOZXODGB-UHFFFAOYSA-N
XLogP3.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 55176730
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(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
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4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
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1-(2-bromophenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
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2-[methyl(thiophen-3-ylmethyl)carbamoyl]pyridine-3-carboxylic acid
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CID 53016506
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CID 47033602
3-(2,6-dibromophenyl)-1-ethyl-1-methylurea
CID 103867576

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid (CID 63113712) is 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid is CN(Cc1ccsc1)C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?
The InChIKey is JSRNABOOZXODGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-17(7-9-5-6-21-8-9)14(20)16-12-10(13(18)19)3-2-4-11(12)15/h2-6,8H,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid?
3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid has a molecular weight of 369.24 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63113712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).