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

C18H16N4O2S2 — CID 46660981

IUPACN-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
SMILESCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C18H16N4O2S2/c1-21-17(24)16-14(8-11-25-16)20-18(21)26-12-15(23)22(10-5-9-19)13-6-3-2-4-7-13/h2-4,6-8,11H,5,10,12H2,1H3
InChIKeyKLRKAQZTPDWPTJ-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.03
Rot. Bonds6

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

N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 46660981) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
PubChem CID46660981
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC NameN-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
SMILESCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C18H16N4O2S2/c1-21-17(24)16-14(8-11-25-16)20-18(21)26-12-15(23)22(10-5-9-19)13-6-3-2-4-7-13/h2-4,6-8,11H,5,10,12H2,1H3
InChIKeyKLRKAQZTPDWPTJ-UHFFFAOYSA-N
XLogP3.03
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 30803808
N-methyl-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 46661307
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2419879
2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 33337718
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 16510043
N-cyclopropyl-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 87019191
N-(2-cyanoethyl)-2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 51329460
N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 87018624

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide (CID 46660981) is N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide is Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccsc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is KLRKAQZTPDWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-21-17(24)16-14(8-11-25-16)20-18(21)26-12-15(23)22(10-5-9-19)13-6-3-2-4-7-13/h2-4,6-8,11H,5,10,12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 384.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 46660981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).