2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile

C23H19N3O2S — CID 78880971

IUPAC2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile
SMILESCc1ccc(-c2csc3ncn(CCOc4ccc(CC#N)cc4)c(=O)c23)cc1
InChIInChI=1S/C23H19N3O2S/c1-16-2-6-18(7-3-16)20-14-29-22-21(20)23(27)26(15-25-22)12-13-28-19-8-4-17(5-9-19)10-11-24/h2-9,14-15H,10,12-13H2,1H3
InChIKeySKZYBWFSBFLFIY-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile

2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile (PubChem CID 78880971) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile
PubChem CID78880971
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile
SMILESCc1ccc(-c2csc3ncn(CCOc4ccc(CC#N)cc4)c(=O)c23)cc1
InChIInChI=1S/C23H19N3O2S/c1-16-2-6-18(7-3-16)20-14-29-22-21(20)23(27)26(15-25-22)12-13-28-19-8-4-17(5-9-19)10-11-24/h2-9,14-15H,10,12-13H2,1H3
InChIKeySKZYBWFSBFLFIY-UHFFFAOYSA-N
XLogP4.58
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one
CID 40828655
5-(4-fluorophenyl)-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629324
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 112817262
butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7629225
3-[2-(4-fluorophenoxy)ethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646478
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 24674180
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile (CID 78880971) is 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile is Cc1ccc(-c2csc3ncn(CCOc4ccc(CC#N)cc4)c(=O)c23)cc1.
What is the InChIKey of 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile?
The InChIKey is SKZYBWFSBFLFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16-2-6-18(7-3-16)20-14-29-22-21(20)23(27)26(15-25-22)12-13-28-19-8-4-17(5-9-19)10-11-24/h2-9,14-15H,10,12-13H2,1H3.
What are the key properties of 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile?
2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile has a molecular weight of 401.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 78880971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).