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

C26H22ClN3OS2 — CID 11995025

IUPAC6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1
InChIInChI=1S/C26H22ClN3OS2/c27-19-6-4-17(5-7-19)24-14-22-25(33-24)26(31)30(16-28-22)20-8-9-23-18(12-20)13-21(32-23)15-29-10-2-1-3-11-29/h4-9,12-14,16H,1-3,10-11,15H2
InChIKeyPVFOJNGXRJKDMG-UHFFFAOYSA-N
MW492.07 g/mol
LogP6.97
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995025) has the molecular formula C26H22ClN3OS2 and a molecular weight of 492.07 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995025
Molecular FormulaC26H22ClN3OS2
Molecular Weight492.07 g/mol
Exact Mass491.09
IUPAC Name6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1
InChIInChI=1S/C26H22ClN3OS2/c27-19-6-4-17(5-7-19)24-14-22-25(33-24)26(31)30(16-28-22)20-8-9-23-18(12-20)13-21(32-23)15-29-10-2-1-3-11-29/h4-9,12-14,16H,1-3,10-11,15H2
InChIKeyPVFOJNGXRJKDMG-UHFFFAOYSA-N
XLogP6.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.07
LogP ≤ 56.97
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)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995025) is 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PVFOJNGXRJKDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3OS2/c27-19-6-4-17(5-7-19)24-14-22-25(33-24)26(31)30(16-28-22)20-8-9-23-18(12-20)13-21(32-23)15-29-10-2-1-3-11-29/h4-9,12-14,16H,1-3,10-11,15H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 492.07 g/mol, XLogP of 6.97, 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)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).