6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one

C31H25ClN4OS2 — CID 11994662

IUPAC6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C31H25ClN4OS2/c32-23-8-6-21(7-9-23)29-18-27-30(39-29)31(37)36(20-33-27)25-10-11-28-22(16-25)17-26(38-28)19-34-12-14-35(15-13-34)24-4-2-1-3-5-24/h1-11,16-18,20H,12-15,19H2
InChIKeyQOIDPHCDTNXCDA-UHFFFAOYSA-N
MW569.16 g/mol
LogP7.30
Rot. Bonds5

About 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994662) has the molecular formula C31H25ClN4OS2 and a molecular weight of 569.16 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994662
Molecular FormulaC31H25ClN4OS2
Molecular Weight569.16 g/mol
Exact Mass568.12
IUPAC Name6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C31H25ClN4OS2/c32-23-8-6-21(7-9-23)29-18-27-30(39-29)31(37)36(20-33-27)25-10-11-28-22(16-25)17-26(38-28)19-34-12-14-35(15-13-34)24-4-2-1-3-5-24/h1-11,16-18,20H,12-15,19H2
InChIKeyQOIDPHCDTNXCDA-UHFFFAOYSA-N
XLogP7.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.16
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994662) is 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCN(c4ccccc4)CC3)cc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QOIDPHCDTNXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4OS2/c32-23-8-6-21(7-9-23)29-18-27-30(39-29)31(37)36(20-33-27)25-10-11-28-22(16-25)17-26(38-28)19-34-12-14-35(15-13-34)24-4-2-1-3-5-24/h1-11,16-18,20H,12-15,19H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[(4-phenylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 569.16 g/mol, XLogP of 7.30, 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]-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).