N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide

C15H18N2O3S — CID 60609811

IUPACN-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide
SMILESCN(CCC#N)C(=O)CCC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H18N2O3S/c1-17(10-3-9-16)15(20)8-6-12(18)5-7-13(19)14-4-2-11-21-14/h2,4,11H,3,5-8,10H2,1H3
InChIKeySWCFSKJKMCRKBD-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.43
Rot. Bonds9

About N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide

N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide (PubChem CID 60609811) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide
PubChem CID60609811
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide
SMILESCN(CCC#N)C(=O)CCC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H18N2O3S/c1-17(10-3-9-16)15(20)8-6-12(18)5-7-13(19)14-4-2-11-21-14/h2,4,11H,3,5-8,10H2,1H3
InChIKeySWCFSKJKMCRKBD-UHFFFAOYSA-N
XLogP2.43
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide
CID 60520301
N-(3-amino-4-methylpentyl)-N-methyl-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119657257
N-butyl-N-methyl-5-oxo-5-thiophen-2-ylpentanamide
CID 110298043
N-methyl-4-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)-4-thiophen-2-ylbutanamide
CID 108796375
N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 78781706
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 4544599
N-methyl-4-oxo-N-phenyl-4-thiophen-2-ylbutanamide
CID 94102437
N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]butanenitrile
CID 63223350
N-ethyl-4-oxo-4-thiophen-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 78801765
N-(2-cyanoethyl)-3-(N-ethylanilino)-N-methylpropanamide
CID 43288757

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide (CID 60609811) is N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide is CN(CCC#N)C(=O)CCC(=O)CCC(=O)c1cccs1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide?
The InChIKey is SWCFSKJKMCRKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17(10-3-9-16)15(20)8-6-12(18)5-7-13(19)14-4-2-11-21-14/h2,4,11H,3,5-8,10H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide?
N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide has a molecular weight of 306.39 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide is sourced from PubChem (CID 60609811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).