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

C32H26ClN5OS — CID 11995344

IUPAC6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCN(c4ccccc4)CC3)ccc2c1
InChIInChI=1S/C32H26ClN5OS/c33-24-9-6-22(7-10-24)30-19-29-31(40-30)32(39)38(21-34-29)27-12-13-28-23(18-27)8-11-25(35-28)20-36-14-16-37(17-15-36)26-4-2-1-3-5-26/h1-13,18-19,21H,14-17,20H2
InChIKeyCSIWZRJTSWJCKM-UHFFFAOYSA-N
MW564.11 g/mol
LogP6.64
Rot. Bonds5

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

6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995344) has the molecular formula C32H26ClN5OS and a molecular weight of 564.11 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995344
Molecular FormulaC32H26ClN5OS
Molecular Weight564.11 g/mol
Exact Mass563.15
IUPAC Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCN(c4ccccc4)CC3)ccc2c1
InChIInChI=1S/C32H26ClN5OS/c33-24-9-6-22(7-10-24)30-19-29-31(40-30)32(39)38(21-34-29)27-12-13-28-23(18-27)8-11-25(35-28)20-36-14-16-37(17-15-36)26-4-2-1-3-5-26/h1-13,18-19,21H,14-17,20H2
InChIKeyCSIWZRJTSWJCKM-UHFFFAOYSA-N
XLogP6.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.11
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995344) is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-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-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCN(c4ccccc4)CC3)ccc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CSIWZRJTSWJCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN5OS/c33-24-9-6-22(7-10-24)30-19-29-31(40-30)32(39)38(21-34-29)27-12-13-28-23(18-27)8-11-25(35-28)20-36-14-16-37(17-15-36)26-4-2-1-3-5-26/h1-13,18-19,21H,14-17,20H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 564.11 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).