N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide

C19H20ClNO3S — CID 42956084

IUPACN-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
SMILESCC(NC(=O)CCC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c1-13(14-4-6-15(20)7-5-14)21-19(24)11-9-16(22)8-10-17(23)18-3-2-12-25-18/h2-7,12-13H,8-11H2,1H3,(H,21,24)
InChIKeyUAGIKDGRBFACCQ-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.59
Rot. Bonds9

About N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide

N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide (PubChem CID 42956084) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
PubChem CID42956084
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
SMILESCC(NC(=O)CCC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c1-13(14-4-6-15(20)7-5-14)21-19(24)11-9-16(22)8-10-17(23)18-3-2-12-25-18/h2-7,12-13H,8-11H2,1H3,(H,21,24)
InChIKeyUAGIKDGRBFACCQ-UHFFFAOYSA-N
XLogP4.59
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 39920108
N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
4-oxo-N-[(1S)-1-pyridin-3-ylethyl]-4-thiophen-2-ylbutanamide
CID 40953428
N-[1-(2,4-difluorophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43003436
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-4-thiophen-2-ylbutanamide
CID 25355039
(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-oxo-4-thiophen-2-ylbutanehydrazide
CID 34056452
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypentanamide
CID 81354657

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide (CID 42956084) is N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide is CC(NC(=O)CCC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide?
The InChIKey is UAGIKDGRBFACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-13(14-4-6-15(20)7-5-14)21-19(24)11-9-16(22)8-10-17(23)18-3-2-12-25-18/h2-7,12-13H,8-11H2,1H3,(H,21,24).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide?
N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide has a molecular weight of 377.89 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide is sourced from PubChem (CID 42956084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).