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

C14H16ClNO3S — CID 120974499

IUPAC2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H16ClNO3S/c1-2-7-16(8-9-3-6-12(15)20-9)13(17)10-4-5-11(10)14(18)19/h2-3,6,10-11H,1,4-5,7-8H2,(H,18,19)
InChIKeyXEWNZHRLNZCOEO-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.03
Rot. Bonds6

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

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974499) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974499
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H16ClNO3S/c1-2-7-16(8-9-3-6-12(15)20-9)13(17)10-4-5-11(10)14(18)19/h2-3,6,10-11H,1,4-5,7-8H2,(H,18,19)
InChIKeyXEWNZHRLNZCOEO-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.03
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

4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120618136
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 60717412
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120618135
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
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 55246582
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 119688622

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974499) is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid is C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is XEWNZHRLNZCOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-2-7-16(8-9-3-6-12(15)20-9)13(17)10-4-5-11(10)14(18)19/h2-3,6,10-11H,1,4-5,7-8H2,(H,18,19).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 313.81 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).