1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid

C14H19ClN2O3S — CID 29051217

IUPAC1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(NCc1ccc(Cl)s1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H19ClN2O3S/c15-11-6-5-10(21-11)9-16-13(20)17-14(12(18)19)7-3-1-2-4-8-14/h5-6H,1-4,7-9H2,(H,18,19)(H2,16,17,20)
InChIKeyLNJSBFFQPQLOKG-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.38
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid

1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 29051217) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID29051217
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(NCc1ccc(Cl)s1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H19ClN2O3S/c15-11-6-5-10(21-11)9-16-13(20)17-14(12(18)19)7-3-1-2-4-8-14/h5-6H,1-4,7-9H2,(H,18,19)(H2,16,17,20)
InChIKeyLNJSBFFQPQLOKG-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.38
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
1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 106005444
1-[(5-chlorothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239137
1-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 115437904
1-(thiophen-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81163003
2-(1-aminocyclopentyl)-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 64676702
1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246509
1-(pyridin-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16783827
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82763712
1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 62531746
1-(2-thiophen-2-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61191882
1-[(5-chlorothiophen-2-yl)methyl]-3-methoxyurea
CID 47229061

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid (CID 29051217) is 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid is O=C(NCc1ccc(Cl)s1)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is LNJSBFFQPQLOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-11-6-5-10(21-11)9-16-13(20)17-14(12(18)19)7-3-1-2-4-8-14/h5-6H,1-4,7-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 330.84 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 29051217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).