2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid

C12H15BrN2O3S — CID 79852022

IUPAC2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCc2ccc(Br)s2)CCC1
InChIInChI=1S/C12H15BrN2O3S/c13-9-3-2-8(19-9)7-14-11(18)15-12(4-1-5-12)6-10(16)17/h2-3H,1,4-7H2,(H,16,17)(H2,14,15,18)
InChIKeyTYMQDGLVYPVIIH-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.71
Rot. Bonds5

About 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid

2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid (PubChem CID 79852022) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid
PubChem CID79852022
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCc2ccc(Br)s2)CCC1
InChIInChI=1S/C12H15BrN2O3S/c13-9-3-2-8(19-9)7-14-11(18)15-12(4-1-5-12)6-10(16)17/h2-3H,1,4-7H2,(H,16,17)(H2,14,15,18)
InChIKeyTYMQDGLVYPVIIH-UHFFFAOYSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cyclohexyl]acetic acid
CID 64701883
2-[1-[(5-bromothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
CID 79846619
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclobutane-1-carboxamide
CID 81173121
N-[(5-bromothiophen-2-yl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 33172291
2-[1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]cyclobutyl]acetic acid
CID 106382873
2-[1-(thiophen-3-ylmethylcarbamoylamino)cyclopentyl]acetic acid
CID 64700143
2-[1-(ethylcarbamoylamino)cyclobutyl]acetic acid
CID 79846518
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119292901
N-[(5-bromothiophen-2-yl)methyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183015
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817149
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
2-[1-[(4-bromophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64702006

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid (CID 79852022) is 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)NCc2ccc(Br)s2)CCC1.
What is the InChIKey of 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid?
The InChIKey is TYMQDGLVYPVIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-9-3-2-8(19-9)7-14-11(18)15-12(4-1-5-12)6-10(16)17/h2-3H,1,4-7H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid?
2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid has a molecular weight of 347.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 79852022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).