N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C19H18N4OS2 — CID 4786771

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2ncnc3sccc23)c1
InChIInChI=1S/C19H18N4OS2/c1-13-8-14(2)10-15(9-13)23(6-3-5-20)17(24)11-26-19-16-4-7-25-18(16)21-12-22-19/h4,7-10,12H,3,6,11H2,1-2H3
InChIKeyCMXFLNVPNXXCPI-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.35
Rot. Bonds6

About N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 4786771) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID4786771
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2ncnc3sccc23)c1
InChIInChI=1S/C19H18N4OS2/c1-13-8-14(2)10-15(9-13)23(6-3-5-20)17(24)11-26-19-16-4-7-25-18(16)21-12-22-19/h4,7-10,12H,3,6,11H2,1-2H3
InChIKeyCMXFLNVPNXXCPI-UHFFFAOYSA-N
XLogP4.35
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2659217
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889460
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
CID 2679989
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9361194
N-(2-cyanoethyl)-N-methyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34246658
N-(2-chloro-4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2707960
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 4796836
N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 17480949
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 7624375
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 63679867

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 4786771) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ncnc3sccc23)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is CMXFLNVPNXXCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-13-8-14(2)10-15(9-13)23(6-3-5-20)17(24)11-26-19-16-4-7-25-18(16)21-12-22-19/h4,7-10,12H,3,6,11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 382.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 4786771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).