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

C29H31ClN4O5S — CID 23847803

IUPAC3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)c3sc4ncn(Cc5ccccc5Cl)c(=O)c4c3C)CC2)c(OC)c1OC
InChIInChI=1S/C29H31ClN4O5S/c1-18-23-27(31-17-34(28(23)35)16-19-7-5-6-8-21(19)30)40-26(18)29(36)33-13-11-32(12-14-33)15-20-9-10-22(37-2)25(39-4)24(20)38-3/h5-10,17H,11-16H2,1-4H3
InChIKeyJUUBQPAUMOFFMO-UHFFFAOYSA-N
MW583.11 g/mol
LogP4.45
Rot. Bonds8

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

3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 23847803) has the molecular formula C29H31ClN4O5S and a molecular weight of 583.11 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID23847803
Molecular FormulaC29H31ClN4O5S
Molecular Weight583.11 g/mol
Exact Mass582.17
IUPAC Name3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)c3sc4ncn(Cc5ccccc5Cl)c(=O)c4c3C)CC2)c(OC)c1OC
InChIInChI=1S/C29H31ClN4O5S/c1-18-23-27(31-17-34(28(23)35)16-19-7-5-6-8-21(19)30)40-26(18)29(36)33-13-11-32(12-14-33)15-20-9-10-22(37-2)25(39-4)24(20)38-3/h5-10,17H,11-16H2,1-4H3
InChIKeyJUUBQPAUMOFFMO-UHFFFAOYSA-N
XLogP4.45
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.11
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[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

3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 23996004
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23909682
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46637456
3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3551376
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072120
ethyl 4-(5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 6618555
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one is COc1ccc(CN2CCN(C(=O)c3sc4ncn(Cc5ccccc5Cl)c(=O)c4c3C)CC2)c(OC)c1OC.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JUUBQPAUMOFFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S/c1-18-23-27(31-17-34(28(23)35)16-19-7-5-6-8-21(19)30)40-26(18)29(36)33-13-11-32(12-14-33)15-20-9-10-22(37-2)25(39-4)24(20)38-3/h5-10,17H,11-16H2,1-4H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 583.11 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-methyl-6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23847803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).