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

C25H20ClN3O2S2 — CID 11995026

IUPAC6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCOCC3)cc2c1
InChIInChI=1S/C25H20ClN3O2S2/c26-18-3-1-16(2-4-18)23-13-21-24(33-23)25(30)29(15-27-21)19-5-6-22-17(11-19)12-20(32-22)14-28-7-9-31-10-8-28/h1-6,11-13,15H,7-10,14H2
InChIKeyQUPILHSZFLDDLG-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.81
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995026) has the molecular formula C25H20ClN3O2S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995026
Molecular FormulaC25H20ClN3O2S2
Molecular Weight494.04 g/mol
Exact Mass493.07
IUPAC Name6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCOCC3)cc2c1
InChIInChI=1S/C25H20ClN3O2S2/c26-18-3-1-16(2-4-18)23-13-21-24(33-23)25(30)29(15-27-21)19-5-6-22-17(11-19)12-20(32-22)14-28-7-9-31-10-8-28/h1-6,11-13,15H,7-10,14H2
InChIKeyQUPILHSZFLDDLG-UHFFFAOYSA-N
XLogP5.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.81
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-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995026) is 6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCOCC3)cc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QUPILHSZFLDDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S2/c26-18-3-1-16(2-4-18)23-13-21-24(33-23)25(30)29(15-27-21)19-5-6-22-17(11-19)12-20(32-22)14-28-7-9-31-10-8-28/h1-6,11-13,15H,7-10,14H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 494.04 g/mol, XLogP of 5.81, 4 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-(morpholin-4-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).