2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid

C14H13BrN2O3S — CID 115296801

IUPAC2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1ccsc1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H13BrN2O3S/c15-12-2-1-10(7-11(12)13(18)19)17-14(20)16-5-3-9-4-6-21-8-9/h1-2,4,6-8H,3,5H2,(H,18,19)(H2,16,17,20)
InChIKeyZAVABRHHGCLSKD-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.57
Rot. Bonds5

About 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid

2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid (PubChem CID 115296801) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
PubChem CID115296801
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1ccsc1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H13BrN2O3S/c15-12-2-1-10(7-11(12)13(18)19)17-14(20)16-5-3-9-4-6-21-8-9/h1-2,4,6-8H,3,5H2,(H,18,19)(H2,16,17,20)
InChIKeyZAVABRHHGCLSKD-UHFFFAOYSA-N
XLogP3.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
5-(2-thiophen-3-ylethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158090
4-chloro-2-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475728
1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 78874516
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
4-chloro-3-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475929
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244637
4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711532
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
4-(2-thiophen-3-ylethylcarbamoyl)pyridine-3-carboxylic acid
CID 114244362

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid (CID 115296801) is 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid is O=C(NCCc1ccsc1)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The InChIKey is ZAVABRHHGCLSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c15-12-2-1-10(7-11(12)13(18)19)17-14(20)16-5-3-9-4-6-21-8-9/h1-2,4,6-8H,3,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid?
2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid has a molecular weight of 369.24 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115296801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).