2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile

C16H13N3OS — CID 39158813

IUPAC2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
SMILESCCc1cc2c(=O)n(CC#N)c(-c3ccccc3)nc2s1
InChIInChI=1S/C16H13N3OS/c1-2-12-10-13-15(21-12)18-14(11-6-4-3-5-7-11)19(9-8-17)16(13)20/h3-7,10H,2,9H2,1H3
InChIKeyQDDQUELNAKAWPV-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.21
Rot. Bonds3

About 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile

2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile (PubChem CID 39158813) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
PubChem CID39158813
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
SMILESCCc1cc2c(=O)n(CC#N)c(-c3ccccc3)nc2s1
InChIInChI=1S/C16H13N3OS/c1-2-12-10-13-15(21-12)18-14(11-6-4-3-5-7-11)19(9-8-17)16(13)20/h3-7,10H,2,9H2,1H3
InChIKeyQDDQUELNAKAWPV-UHFFFAOYSA-N
XLogP3.21
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-ethyl-4-oxo-2-pyridin-4-ylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 39158870
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 23411280
11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 50946465
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetonitrile
CID 28529556
6-ethyl-2-methyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 28692485
2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile
CID 137155254
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28899931
6-ethyl-2-(2-hydroxyethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 17446128
(10E)-10-benzylidene-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814536
2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 39158874
6-ethyl-2-methyl-3-[4-(2-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 28692570

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile?
The IUPAC name of 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile (CID 39158813) is 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile is CCc1cc2c(=O)n(CC#N)c(-c3ccccc3)nc2s1.
What is the InChIKey of 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile?
The InChIKey is QDDQUELNAKAWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-2-12-10-13-15(21-12)18-14(11-6-4-3-5-7-11)19(9-8-17)16(13)20/h3-7,10H,2,9H2,1H3.
What are the key properties of 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile?
2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile is sourced from PubChem (CID 39158813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).