N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

C16H14N2OS2 — CID 24747971

IUPACN-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2
InChIInChI=1S/C16H14N2OS2/c1-18(8-4-7-17)16(19)14-9-11-10-20-13-6-3-2-5-12(13)15(11)21-14/h2-3,5-6,9H,4,8,10H2,1H3
InChIKeyBKKXBSOUILSSET-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.01
Rot. Bonds3

About N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 24747971) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID24747971
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC NameN-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2
InChIInChI=1S/C16H14N2OS2/c1-18(8-4-7-17)16(19)14-9-11-10-20-13-6-3-2-5-12(13)15(11)21-14/h2-3,5-6,9H,4,8,10H2,1H3
InChIKeyBKKXBSOUILSSET-UHFFFAOYSA-N
XLogP4.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophene-3-carbonitrile, 2-methylthio-5-(1-piperidinylcarbonyl)-4-(2-thienyl)-
CID 617079
Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
4-cyano-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 37484611
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
N-benzyl-N-(2-cyanoethyl)thiophene-2-carboxamide
CID 2813034
(4-Methyl-1-piperazinyl)-(2-thieno[3,2-b][1]benzothiolyl)methanone
CID 4385641
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 6466553
N-(3-methylbutyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide 5,5-dioxide
CID 6620252
1-[(5,5-dioxido-4H-thieno[3,2-c]thiochromen-2-yl)carbonyl]pyrrolidine
CID 6623577
3-cyano-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166619
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 24747971) is N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is BKKXBSOUILSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-18(8-4-7-17)16(19)14-9-11-10-20-13-6-3-2-5-12(13)15(11)21-14/h2-3,5-6,9H,4,8,10H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 314.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 24747971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).