N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide

C15H14ClNO2S — CID 2413150

IUPACN-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H14ClNO2S/c1-10-11(16)4-2-5-12(10)17-15(19)8-7-13(18)14-6-3-9-20-14/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyUCBHOMJDYHTNAN-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.31
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide

N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 2413150) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID2413150
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC NameN-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H14ClNO2S/c1-10-11(16)4-2-5-12(10)17-15(19)8-7-13(18)14-6-3-9-20-14/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyUCBHOMJDYHTNAN-UHFFFAOYSA-N
XLogP4.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide (CID 2413150) is N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide is Cc1c(Cl)cccc1NC(=O)CCC(=O)c1cccs1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is UCBHOMJDYHTNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-10-11(16)4-2-5-12(10)17-15(19)8-7-13(18)14-6-3-9-20-14/h2-6,9H,7-8H2,1H3,(H,17,19).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 307.80 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 2413150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).