N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide

C19H18N4OS2 — CID 2679989

IUPACN-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
SMILESCc1sc2ncnc(SCC(=O)N(CCC#N)c3ccccc3)c2c1C
InChIInChI=1S/C19H18N4OS2/c1-13-14(2)26-19-17(13)18(21-12-22-19)25-11-16(24)23(10-6-9-20)15-7-4-3-5-8-15/h3-5,7-8,12H,6,10-11H2,1-2H3
InChIKeyOKCMOOIZKICZDU-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.35
Rot. Bonds6

About N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide

N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide (PubChem CID 2679989) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
PubChem CID2679989
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC NameN-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
SMILESCc1sc2ncnc(SCC(=O)N(CCC#N)c3ccccc3)c2c1C
InChIInChI=1S/C19H18N4OS2/c1-13-14(2)26-19-17(13)18(21-12-22-19)25-11-16(24)23(10-6-9-20)15-7-4-3-5-8-15/h3-5,7-8,12H,6,10-11H2,1-2H3
InChIKeyOKCMOOIZKICZDU-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-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide
CID 28578031
N-(2-cyanoethyl)-2-(2-methylquinazolin-4-yl)sulfanyl-N-phenylacetamide
CID 84601919
N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886561
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2659217
(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680519
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 4786771
3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 122111899
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 46637408

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide (CID 2679989) is N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide is Cc1sc2ncnc(SCC(=O)N(CCC#N)c3ccccc3)c2c1C.
What is the InChIKey of N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide?
The InChIKey is OKCMOOIZKICZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-13-14(2)26-19-17(13)18(21-12-22-19)25-11-16(24)23(10-6-9-20)15-7-4-3-5-8-15/h3-5,7-8,12H,6,10-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide?
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide 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)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 2679989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).