4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20ClNO3S — CID 120672288

IUPAC4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20ClNO3S/c1-2-9-18(10-13-7-8-14(17)22-13)15(19)11-3-5-12(6-4-11)16(20)21/h2,7-8,11-12H,1,3-6,9-10H2,(H,20,21)
InChIKeyIDPSIAJGBGPZQZ-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.81
Rot. Bonds6

About 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672288) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672288
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20ClNO3S/c1-2-9-18(10-13-7-8-14(17)22-13)15(19)11-3-5-12(6-4-11)16(20)21/h2,7-8,11-12H,1,3-6,9-10H2,(H,20,21)
InChIKeyIDPSIAJGBGPZQZ-UHFFFAOYSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974499
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120618136
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120618135
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 60717412
N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 43025033
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 55360515
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
N-[(5-chlorothiophen-2-yl)methyl]-4-hydroxy-N-prop-2-enylpyrrolidine-2-carboxamide
CID 54869478
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 9087397
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672288) is 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid is C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IDPSIAJGBGPZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-2-9-18(10-13-7-8-14(17)22-13)15(19)11-3-5-12(6-4-11)16(20)21/h2,7-8,11-12H,1,3-6,9-10H2,(H,20,21).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 341.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).