5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C18H19ClN4OS — CID 42839429

IUPAC5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN1CCN(Cc2nc3scc(-c4cccc(Cl)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C18H19ClN4OS/c1-22-5-7-23(8-6-22)10-15-20-17(24)16-14(11-25-18(16)21-15)12-3-2-4-13(19)9-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,24)
InChIKeyAOJCSFNWGJRBDS-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.05
Rot. Bonds3

About 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839429) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839429
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN1CCN(Cc2nc3scc(-c4cccc(Cl)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C18H19ClN4OS/c1-22-5-7-23(8-6-22)10-15-20-17(24)16-14(11-25-18(16)21-15)12-3-2-4-13(19)9-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,24)
InChIKeyAOJCSFNWGJRBDS-UHFFFAOYSA-N
XLogP3.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197516
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461292
5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
5-(4-chlorophenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 5181890
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
5-phenyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 3951034
2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017900
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839429) is 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CN1CCN(Cc2nc3scc(-c4cccc(Cl)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AOJCSFNWGJRBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-22-5-7-23(8-6-22)10-15-20-17(24)16-14(11-25-18(16)21-15)12-3-2-4-13(19)9-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,24).
What are the key properties of 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 374.90 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).