3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one

C25H22ClFN4O2S — CID 23996004

IUPAC3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(Cc3ccccc3Cl)c(=O)c12
InChIInChI=1S/C25H22ClFN4O2S/c1-16-21-23(28-15-31(24(21)32)14-17-6-2-3-7-18(17)26)34-22(16)25(33)30-12-10-29(11-13-30)20-9-5-4-8-19(20)27/h2-9,15H,10-14H2,1H3
InChIKeyOJBBTOOIDWVHQS-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.57
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one

3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 23996004) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID23996004
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC Name3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(Cc3ccccc3Cl)c(=O)c12
InChIInChI=1S/C25H22ClFN4O2S/c1-16-21-23(28-15-31(24(21)32)14-17-6-2-3-7-18(17)26)34-22(16)25(33)30-12-10-29(11-13-30)20-9-5-4-8-19(20)27/h2-9,15H,10-14H2,1H3
InChIKeyOJBBTOOIDWVHQS-UHFFFAOYSA-N
XLogP4.57
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one 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

6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776
3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
CID 23847803
N-(3-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192761
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22464783
(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23909682
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775
N,N-diethyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 22330668
N-benzyl-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5159971
N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518307
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 59842864

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 23996004) is 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(Cc3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OJBBTOOIDWVHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-16-21-23(28-15-31(24(21)32)14-17-6-2-3-7-18(17)26)34-22(16)25(33)30-12-10-29(11-13-30)20-9-5-4-8-19(20)27/h2-9,15H,10-14H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.00 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23996004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).