3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

C23H18ClN3OS — CID 110832740

IUPAC3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESCCc1cc2c(=O)n(Cc3cccc(C#N)c3)c(Cc3cccc(Cl)c3)nc2s1
InChIInChI=1S/C23H18ClN3OS/c1-2-19-12-20-22(29-19)26-21(11-15-5-4-8-18(24)10-15)27(23(20)28)14-17-7-3-6-16(9-17)13-25/h3-10,12H,2,11,14H2,1H3
InChIKeyIXWSOZPXKQXKDU-UHFFFAOYSA-N
MW419.94 g/mol
LogP5.18
Rot. Bonds5

About 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 110832740) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID110832740
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESCCc1cc2c(=O)n(Cc3cccc(C#N)c3)c(Cc3cccc(Cl)c3)nc2s1
InChIInChI=1S/C23H18ClN3OS/c1-2-19-12-20-22(29-19)26-21(11-15-5-4-8-18(24)10-15)27(23(20)28)14-17-7-3-6-16(9-17)13-25/h3-10,12H,2,11,14H2,1H3
InChIKeyIXWSOZPXKQXKDU-UHFFFAOYSA-N
XLogP5.18
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900345
3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile
CID 110832736
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 39158874
ethyl 3-[(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 28692467
[2-[(3-chlorophenyl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 63615804
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688
2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 39158813
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411045
3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile
CID 134479952
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (CID 110832740) is 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is CCc1cc2c(=O)n(Cc3cccc(C#N)c3)c(Cc3cccc(Cl)c3)nc2s1.
What is the InChIKey of 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is IXWSOZPXKQXKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c1-2-19-12-20-22(29-19)26-21(11-15-5-4-8-18(24)10-15)27(23(20)28)14-17-7-3-6-16(9-17)13-25/h3-10,12H,2,11,14H2,1H3.
What are the key properties of 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 419.94 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 110832740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).