2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H27ClN4OS2 — CID 10838279

IUPAC2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCCN2CCN(c3ccccc3Cl)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C23H27ClN4OS2/c24-17-7-2-3-8-18(17)28-13-11-27(12-14-28)10-5-15-30-23-25-21(29)20-16-6-1-4-9-19(16)31-22(20)26-23/h2-3,7-8H,1,4-6,9-15H2,(H,25,26,29)
InChIKeyZZEBFAYVGZLMBE-UHFFFAOYSA-N
MW475.08 g/mol
LogP4.82
Rot. Bonds6

About 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10838279) has the molecular formula C23H27ClN4OS2 and a molecular weight of 475.08 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10838279
Molecular FormulaC23H27ClN4OS2
Molecular Weight475.08 g/mol
Exact Mass474.13
IUPAC Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCCN2CCN(c3ccccc3Cl)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C23H27ClN4OS2/c24-17-7-2-3-8-18(17)28-13-11-27(12-14-28)10-5-15-30-23-25-21(29)20-16-6-1-4-9-19(16)31-22(20)26-23/h2-3,7-8H,1,4-6,9-15H2,(H,25,26,29)
InChIKeyZZEBFAYVGZLMBE-UHFFFAOYSA-N
XLogP4.82
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.08
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10838279) is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCCCN2CCN(c3ccccc3Cl)CC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZZEBFAYVGZLMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS2/c24-17-7-2-3-8-18(17)28-13-11-27(12-14-28)10-5-15-30-23-25-21(29)20-16-6-1-4-9-19(16)31-22(20)26-23/h2-3,7-8H,1,4-6,9-15H2,(H,25,26,29).
What are the key properties of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 475.08 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10838279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).