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

C15H14ClNO3S — CID 2388217

IUPACN-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(NC(=O)CCC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C15H14ClNO3S/c1-20-13-6-4-10(9-11(13)16)17-15(19)7-5-12(18)14-3-2-8-21-14/h2-4,6,8-9H,5,7H2,1H3,(H,17,19)
InChIKeyAYLZUZWPXYYLSM-UHFFFAOYSA-N
MW323.80 g/mol
LogP4.01
Rot. Bonds6

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

N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 2388217) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID2388217
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(NC(=O)CCC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C15H14ClNO3S/c1-20-13-6-4-10(9-11(13)16)17-15(19)7-5-12(18)14-3-2-8-21-14/h2-4,6,8-9H,5,7H2,1H3,(H,17,19)
InChIKeyAYLZUZWPXYYLSM-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide (CID 2388217) is N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide is COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is AYLZUZWPXYYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-20-13-6-4-10(9-11(13)16)17-15(19)7-5-12(18)14-3-2-8-21-14/h2-4,6,8-9H,5,7H2,1H3,(H,17,19).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 323.80 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 2388217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).