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

C33H26ClFN4OS — CID 11995245

IUPAC6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccc(F)cc4)CC3)ccc2c1
InChIInChI=1S/C33H26ClFN4OS/c34-25-6-1-23(2-7-25)31-18-30-32(41-31)33(40)39(20-36-30)28-11-12-29-24(17-28)5-10-27(37-29)19-38-15-13-22(14-16-38)21-3-8-26(35)9-4-21/h1-12,17-18,20,22H,13-16,19H2
InChIKeyRQJWJHHGWVZDIQ-UHFFFAOYSA-N
MW581.12 g/mol
LogP7.83
Rot. Bonds5

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

6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995245) has the molecular formula C33H26ClFN4OS and a molecular weight of 581.12 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995245
Molecular FormulaC33H26ClFN4OS
Molecular Weight581.12 g/mol
Exact Mass580.15
IUPAC Name6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccc(F)cc4)CC3)ccc2c1
InChIInChI=1S/C33H26ClFN4OS/c34-25-6-1-23(2-7-25)31-18-30-32(41-31)33(40)39(20-36-30)28-11-12-29-24(17-28)5-10-27(37-29)19-38-15-13-22(14-16-38)21-3-8-26(35)9-4-21/h1-12,17-18,20,22H,13-16,19H2
InChIKeyRQJWJHHGWVZDIQ-UHFFFAOYSA-N
XLogP7.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 57.83
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-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995245) is 6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-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-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccc(F)cc4)CC3)ccc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RQJWJHHGWVZDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClFN4OS/c34-25-6-1-23(2-7-25)31-18-30-32(41-31)33(40)39(20-36-30)28-11-12-29-24(17-28)5-10-27(37-29)19-38-15-13-22(14-16-38)21-3-8-26(35)9-4-21/h1-12,17-18,20,22H,13-16,19H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 581.12 g/mol, XLogP of 7.83, 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-(4-fluorophenyl)piperidin-1-yl]methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).