2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid

C13H10BrFN2O3S — CID 81497765

IUPAC2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid
SMILESO=C(NCc1cc(Br)cs1)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H10BrFN2O3S/c14-7-4-8(21-6-7)5-16-13(20)17-11-9(12(18)19)2-1-3-10(11)15/h1-4,6H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyBXVRDESNMCEJMK-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.67
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid

2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid (PubChem CID 81497765) has the molecular formula C13H10BrFN2O3S and a molecular weight of 373.20 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid
PubChem CID81497765
Molecular FormulaC13H10BrFN2O3S
Molecular Weight373.20 g/mol
Exact Mass371.96
IUPAC Name2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid
SMILESO=C(NCc1cc(Br)cs1)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H10BrFN2O3S/c14-7-4-8(21-6-7)5-16-13(20)17-11-9(12(18)19)2-1-3-10(11)15/h1-4,6H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyBXVRDESNMCEJMK-UHFFFAOYSA-N
XLogP3.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
CID 81497746
3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678
3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 81498275
N-[(4-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 47250397
2-(4-bromothiophen-2-yl)-1-(2,3-difluorophenyl)ethanone
CID 114969425
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid
CID 107949385
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea
CID 108899456
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid (CID 81497765) is 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid is O=C(NCc1cc(Br)cs1)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid?
The InChIKey is BXVRDESNMCEJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3S/c14-7-4-8(21-6-7)5-16-13(20)17-11-9(12(18)19)2-1-3-10(11)15/h1-4,6H,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid?
2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid has a molecular weight of 373.20 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 81497765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).