7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C21H17Cl2N5OS — CID 135631015

IUPAC7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCN(c3ccccn3)CC2)nc2c(-c3ccc(Cl)c(Cl)c3)csc12
InChIInChI=1S/C21H17Cl2N5OS/c22-15-5-4-13(11-16(15)23)14-12-30-19-18(14)25-21(26-20(19)29)28-9-7-27(8-10-28)17-3-1-2-6-24-17/h1-6,11-12H,7-10H2,(H,25,26,29)
InChIKeyHSIHWSAVKSFBFD-UHFFFAOYSA-N
MW458.37 g/mol
LogP4.68
Rot. Bonds3

About 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one

7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135631015) has the molecular formula C21H17Cl2N5OS and a molecular weight of 458.37 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135631015
Molecular FormulaC21H17Cl2N5OS
Molecular Weight458.37 g/mol
Exact Mass457.05
IUPAC Name7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCN(c3ccccn3)CC2)nc2c(-c3ccc(Cl)c(Cl)c3)csc12
InChIInChI=1S/C21H17Cl2N5OS/c22-15-5-4-13(11-16(15)23)14-12-30-19-18(14)25-21(26-20(19)29)28-9-7-27(8-10-28)17-3-1-2-6-24-17/h1-6,11-12H,7-10H2,(H,25,26,29)
InChIKeyHSIHWSAVKSFBFD-UHFFFAOYSA-N
XLogP4.68
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135630970
7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135630933
6-chloro-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 82562731
(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 136897069
5-ethyl-4-(methoxymethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135911496
7-[4-amino-3-(methylamino)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 142506735
5-(4-chlorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1325173
(2-chloro-4-phenylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 68801528
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 136865146
7-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429426
(4-chlorothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854869
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 135631015) is 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(N2CCN(c3ccccn3)CC2)nc2c(-c3ccc(Cl)c(Cl)c3)csc12.
What is the InChIKey of 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HSIHWSAVKSFBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS/c22-15-5-4-13(11-16(15)23)14-12-30-19-18(14)25-21(26-20(19)29)28-9-7-27(8-10-28)17-3-1-2-6-24-17/h1-6,11-12H,7-10H2,(H,25,26,29).
What are the key properties of 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 458.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135631015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).