N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C14H16N4O2S2 — CID 87018624

IUPACN-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCN(CCC#N)C(=O)CSc1nc2sccc2c(=O)n1C
InChIInChI=1S/C14H16N4O2S2/c1-3-18(7-4-6-15)11(19)9-22-14-16-12-10(5-8-21-12)13(20)17(14)2/h5,8H,3-4,7,9H2,1-2H3
InChIKeyDUXJYTYRJSLBSB-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.85
Rot. Bonds6

About N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 87018624) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID87018624
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC NameN-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCN(CCC#N)C(=O)CSc1nc2sccc2c(=O)n1C
InChIInChI=1S/C14H16N4O2S2/c1-3-18(7-4-6-15)11(19)9-22-14-16-12-10(5-8-21-12)13(20)17(14)2/h5,8H,3-4,7,9H2,1-2H3
InChIKeyDUXJYTYRJSLBSB-UHFFFAOYSA-N
XLogP1.85
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 78764101
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 34646455
N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42794288
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 34646250
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 46660981
N-(4-bromophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772686
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42979055
N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 34646786
N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55399283

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 87018624) is N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CCN(CCC#N)C(=O)CSc1nc2sccc2c(=O)n1C.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is DUXJYTYRJSLBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-3-18(7-4-6-15)11(19)9-22-14-16-12-10(5-8-21-12)13(20)17(14)2/h5,8H,3-4,7,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 336.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 87018624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).