6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one

C27H23ClN4OS — CID 11993893

IUPAC6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCCC3)ccc2c1
InChIInChI=1S/C27H23ClN4OS/c28-20-7-4-18(5-8-20)25-15-24-26(34-25)27(33)32(17-29-24)22-10-11-23-19(14-22)6-9-21(30-23)16-31-12-2-1-3-13-31/h4-11,14-15,17H,1-3,12-13,16H2
InChIKeyUUZGQDHCPMCNHE-UHFFFAOYSA-N
MW487.03 g/mol
LogP6.30
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11993893) has the molecular formula C27H23ClN4OS and a molecular weight of 487.03 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11993893
Molecular FormulaC27H23ClN4OS
Molecular Weight487.03 g/mol
Exact Mass486.13
IUPAC Name6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCCC3)ccc2c1
InChIInChI=1S/C27H23ClN4OS/c28-20-7-4-18(5-8-20)25-15-24-26(34-25)27(33)32(17-29-24)22-10-11-23-19(14-22)6-9-21(30-23)16-31-12-2-1-3-13-31/h4-11,14-15,17H,1-3,12-13,16H2
InChIKeyUUZGQDHCPMCNHE-UHFFFAOYSA-N
XLogP6.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11993893) is 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCCC3)ccc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UUZGQDHCPMCNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4OS/c28-20-7-4-18(5-8-20)25-15-24-26(34-25)27(33)32(17-29-24)22-10-11-23-19(14-22)6-9-21(30-23)16-31-12-2-1-3-13-31/h4-11,14-15,17H,1-3,12-13,16H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 487.03 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11993893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).