2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

C12H15BrN2O3S — CID 64817149

IUPAC2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)s1)NC1CCCC1C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c13-10-5-4-7(19-10)6-14-12(18)15-9-3-1-2-8(9)11(16)17/h4-5,8-9H,1-3,6H2,(H,16,17)(H2,14,15,18)
InChIKeyWRGSERLWVPWAEK-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.56
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 64817149) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID64817149
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)s1)NC1CCCC1C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c13-10-5-4-7(19-10)6-14-12(18)15-9-3-1-2-8(9)11(16)17/h4-5,8-9H,1-3,6H2,(H,16,17)(H2,14,15,18)
InChIKeyWRGSERLWVPWAEK-UHFFFAOYSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106005548
cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319772
1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504860
2-(thiophen-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64816561
2-amino-N-[(5-bromothiophen-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119730015
2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64817497
2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-hydroxycyclohexyl)urea
CID 110933217
2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64814788
2-[(2-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64818051
2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815607
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclobutane-1-carboxamide
CID 81173121

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (CID 64817149) is 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is O=C(NCc1ccc(Br)s1)NC1CCCC1C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is WRGSERLWVPWAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-10-5-4-7(19-10)6-14-12(18)15-9-3-1-2-8(9)11(16)17/h4-5,8-9H,1-3,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 347.23 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 64817149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).