N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide

C22H16N4O2S — CID 30833596

IUPACN-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
SMILESN#CCN(C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1ccccc1
InChIInChI=1S/C22H16N4O2S/c23-11-12-26(17-9-5-2-6-10-17)20(27)14-25-15-24-21-18(22(25)28)13-19(29-21)16-7-3-1-4-8-16/h1-10,13,15H,12,14H2
InChIKeyBNLBDSHZYTUBET-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.68
Rot. Bonds5

About N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide

N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide (PubChem CID 30833596) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
PubChem CID30833596
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC NameN-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
SMILESN#CCN(C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1ccccc1
InChIInChI=1S/C22H16N4O2S/c23-11-12-26(17-9-5-2-6-10-17)20(27)14-25-15-24-21-18(22(25)28)13-19(29-21)16-7-3-1-4-8-16/h1-10,13,15H,12,14H2
InChIKeyBNLBDSHZYTUBET-UHFFFAOYSA-N
XLogP3.68
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide (CID 30833596) is N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide is N#CCN(C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
The InChIKey is BNLBDSHZYTUBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c23-11-12-26(17-9-5-2-6-10-17)20(27)14-25-15-24-21-18(22(25)28)13-19(29-21)16-7-3-1-4-8-16/h1-10,13,15H,12,14H2.
What are the key properties of N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide?
N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide has a molecular weight of 400.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide is sourced from PubChem (CID 30833596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).