2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H23ClN4OS — CID 155558563

IUPAC2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccsc12
InChIInChI=1S/C20H23ClN4OS/c21-15-4-3-5-16(14-15)25-11-9-24(10-12-25)8-2-1-6-18-22-17-7-13-27-19(17)20(26)23-18/h3-5,7,13-14H,1-2,6,8-12H2,(H,22,23,26)
InChIKeyLALWPGAEPPZUHO-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 155558563) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID155558563
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccsc12
InChIInChI=1S/C20H23ClN4OS/c21-15-4-3-5-16(14-15)25-11-9-24(10-12-25)8-2-1-6-18-22-17-7-13-27-19(17)20(26)23-18/h3-5,7,13-14H,1-2,6,8-12H2,(H,22,23,26)
InChIKeyLALWPGAEPPZUHO-UHFFFAOYSA-N
XLogP3.78
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135600522
2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 160547415
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
5,6-dimethyl-2-[5-(4-phenylpiperazin-1-yl)pentyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728510
6-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one
CID 13084721
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 22423976
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinoxalin-2-one
CID 139617099
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
5-[4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]phenyl]oxolan-2-one
CID 15104522
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197516
2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one
CID 160748550

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 155558563) is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccsc12.
What is the InChIKey of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LALWPGAEPPZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c21-15-4-3-5-16(14-15)25-11-9-24(10-12-25)8-2-1-6-18-22-17-7-13-27-19(17)20(26)23-18/h3-5,7,13-14H,1-2,6,8-12H2,(H,22,23,26).
What are the key properties of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 402.95 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155558563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).