N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide

C18H16N4O2S — CID 30833582

IUPACN-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
SMILESCc1sc2ncn(CC(=O)N(CC#N)c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C18H16N4O2S/c1-12-13(2)25-17-16(12)18(24)21(11-20-17)10-15(23)22(9-8-19)14-6-4-3-5-7-14/h3-7,11H,9-10H2,1-2H3
InChIKeyCXZMAZWJGUVHFL-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.63
Rot. Bonds4

About N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide

N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide (PubChem CID 30833582) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
PubChem CID30833582
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
SMILESCc1sc2ncn(CC(=O)N(CC#N)c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C18H16N4O2S/c1-12-13(2)25-17-16(12)18(24)21(11-20-17)10-15(23)22(9-8-19)14-6-4-3-5-7-14/h3-7,11H,9-10H2,1-2H3
InChIKeyCXZMAZWJGUVHFL-UHFFFAOYSA-N
XLogP2.63
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-pyridin-2-ylacetamide
CID 17471291
N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 30833596
N-benzyl-N-tert-butyl-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18195203
3-[benzyl-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
CID 24565153
2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40883855
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 6926063
N-[(5-chlorothiophen-2-yl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576710
N-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 8603278
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide (CID 30833582) is N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide is Cc1sc2ncn(CC(=O)N(CC#N)c3ccccc3)c(=O)c2c1C.
What is the InChIKey of N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
The InChIKey is CXZMAZWJGUVHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12-13(2)25-17-16(12)18(24)21(11-20-17)10-15(23)22(9-8-19)14-6-4-3-5-7-14/h3-7,11H,9-10H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide has a molecular weight of 352.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide is sourced from PubChem (CID 30833582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).