N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

C21H24ClNO3S — CID 55636728

IUPACN-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCCN(Cc1ccccc1Cl)C(=O)CCC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C21H24ClNO3S/c1-3-23(14-16-6-4-5-7-18(16)22)21(26)13-10-17(24)9-11-19(25)20-12-8-15(2)27-20/h4-8,12H,3,9-11,13-14H2,1-2H3
InChIKeyIQIOIGFVEBYRGR-UHFFFAOYSA-N
MW405.95 g/mol
LogP5.07
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (PubChem CID 55636728) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
PubChem CID55636728
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC NameN-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCCN(Cc1ccccc1Cl)C(=O)CCC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C21H24ClNO3S/c1-3-23(14-16-6-4-5-7-18(16)22)21(26)13-10-17(24)9-11-19(25)20-12-8-15(2)27-20/h4-8,12H,3,9-11,13-14H2,1-2H3
InChIKeyIQIOIGFVEBYRGR-UHFFFAOYSA-N
XLogP5.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(2-chlorophenyl)methyl]-N-ethylpropanamide
CID 60938834
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutanamide
CID 63308077
N-[(2-chlorophenyl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 52572631
N-(3-chloro-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 39889391
N-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 39754436
2-amino-N-[(2-chlorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265237
N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
N-butyl-4-(5-chlorothiophen-2-yl)-N-ethyl-4-oxobutanamide
CID 78785121
N-[(2-chlorophenyl)methyl]-2-cyclopentyl-N-ethylacetamide
CID 78852823
4,5-dichloro-N-[(2-chlorophenyl)methyl]-N-ethyl-1H-pyrrole-2-carboxamide
CID 78853144
3-[(4-bromophenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-N-ethylpropanamide
CID 52572597
4-[[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56511815

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (CID 55636728) is N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is CCN(Cc1ccccc1Cl)C(=O)CCC(=O)CCC(=O)c1ccc(C)s1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The InChIKey is IQIOIGFVEBYRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-3-23(14-16-6-4-5-7-18(16)22)21(26)13-10-17(24)9-11-19(25)20-12-8-15(2)27-20/h4-8,12H,3,9-11,13-14H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide has a molecular weight of 405.95 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is sourced from PubChem (CID 55636728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).