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

C33H27ClN4OS — CID 11993894

IUPAC6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1
InChIInChI=1S/C33H27ClN4OS/c34-26-9-6-24(7-10-26)31-19-30-32(40-31)33(39)38(21-35-30)28-12-13-29-25(18-28)8-11-27(36-29)20-37-16-14-23(15-17-37)22-4-2-1-3-5-22/h1-13,18-19,21,23H,14-17,20H2
InChIKeyODMRZHCWTPHENJ-UHFFFAOYSA-N
MW563.13 g/mol
LogP7.70
Rot. Bonds5

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

6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11993894) has the molecular formula C33H27ClN4OS and a molecular weight of 563.13 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11993894
Molecular FormulaC33H27ClN4OS
Molecular Weight563.13 g/mol
Exact Mass562.16
IUPAC Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1
InChIInChI=1S/C33H27ClN4OS/c34-26-9-6-24(7-10-26)31-19-30-32(40-31)33(39)38(21-35-30)28-12-13-29-25(18-28)8-11-27(36-29)20-37-16-14-23(15-17-37)22-4-2-1-3-5-22/h1-13,18-19,21,23H,14-17,20H2
InChIKeyODMRZHCWTPHENJ-UHFFFAOYSA-N
XLogP7.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.13
LogP ≤ 57.70
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-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11993894) is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ODMRZHCWTPHENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4OS/c34-26-9-6-24(7-10-26)31-19-30-32(40-31)33(39)38(21-35-30)28-12-13-29-25(18-28)8-11-27(36-29)20-37-16-14-23(15-17-37)22-4-2-1-3-5-22/h1-13,18-19,21,23H,14-17,20H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 563.13 g/mol, XLogP of 7.70, 5 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-[(4-phenylpiperidin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11993894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).