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

C18H16N4O2S2 — CID 30803808

IUPACN-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
SMILESCCn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C18H16N4O2S2/c1-2-21-17(24)16-14(8-11-25-16)20-18(21)26-12-15(23)22(10-9-19)13-6-4-3-5-7-13/h3-8,11H,2,10,12H2,1H3
InChIKeyARKSAEUTKYSAND-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.13
Rot. Bonds6

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

N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 30803808) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
PubChem CID30803808
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC NameN-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
SMILESCCn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C18H16N4O2S2/c1-2-21-17(24)16-14(8-11-25-16)20-18(21)26-12-15(23)22(10-9-19)13-6-4-3-5-7-13/h3-8,11H,2,10,12H2,1H3
InChIKeyARKSAEUTKYSAND-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 46660981
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
CID 29432257
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 35198091
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 40930213
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N,N-diethyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 55574473
(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 30803812
4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43054813
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide (CID 30803808) is N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide is CCn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccsc2c1=O.
What is the InChIKey of N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is ARKSAEUTKYSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-2-21-17(24)16-14(8-11-25-16)20-18(21)26-12-15(23)22(10-9-19)13-6-4-3-5-7-13/h3-8,11H,2,10,12H2,1H3.
What are the key properties of N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide?
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 384.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 30803808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).