4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide

C16H17N3O2S2 — CID 829012

IUPAC4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C
InChIInChI=1S/C16H17N3O2S2/c1-4-19(5-2)16(21)13-10(3)11(9-17)15(23-13)18-14(20)12-7-6-8-22-12/h6-8H,4-5H2,1-3H3,(H,18,20)
InChIKeyKKHBHWWPCOVZES-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.72
Rot. Bonds5

About 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide (PubChem CID 829012) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide
PubChem CID829012
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C
InChIInChI=1S/C16H17N3O2S2/c1-4-19(5-2)16(21)13-10(3)11(9-17)15(23-13)18-14(20)12-7-6-8-22-12/h6-8H,4-5H2,1-3H3,(H,18,20)
InChIKeyKKHBHWWPCOVZES-UHFFFAOYSA-N
XLogP3.72
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1190625
4-Ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxamide
CID 725819
N-(3-cyanothiophen-2-yl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1564171
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)thiophene-2-carboxamide
CID 839896
N,N-dimethyl[2-(2-thienylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-y l)]carboxamide
CID 806204
N,N-diethyl-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 806211
N-[3-(diethylcarbamoyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl]thiophene-2-carboxamide
CID 1350845
3-N,3-N-diethyl-2-N-(thiophene-3-)-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido
CID 24901563
N-[3-(diethylcarbamoyl)-4H,5H,7H-thieno[2,3-c]thiopyran-2-yl]thiophene-2-carboxamide
CID 24901577
4-cyano-N,N-diethyl-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxamide
CID 655690
N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]benzamide
CID 829077
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide
CID 1247101

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide (CID 829012) is 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide?
The InChIKey is KKHBHWWPCOVZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-4-19(5-2)16(21)13-10(3)11(9-17)15(23-13)18-14(20)12-7-6-8-22-12/h6-8H,4-5H2,1-3H3,(H,18,20).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethyl-3-methyl-5-(thiophene-2-carbonylamino)thiophene-2-carboxamide is sourced from PubChem (CID 829012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).