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

C25H20ClN3OS2 — CID 11995024

IUPAC6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCC3)cc2c1
InChIInChI=1S/C25H20ClN3OS2/c26-18-5-3-16(4-6-18)23-13-21-24(32-23)25(30)29(15-27-21)19-7-8-22-17(11-19)12-20(31-22)14-28-9-1-2-10-28/h3-8,11-13,15H,1-2,9-10,14H2
InChIKeyYUEOOJLKOJXWIA-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.58
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995024) has the molecular formula C25H20ClN3OS2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995024
Molecular FormulaC25H20ClN3OS2
Molecular Weight478.04 g/mol
Exact Mass477.07
IUPAC Name6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCC3)cc2c1
InChIInChI=1S/C25H20ClN3OS2/c26-18-5-3-16(4-6-18)23-13-21-24(32-23)25(30)29(15-27-21)19-7-8-22-17(11-19)12-20(31-22)14-28-9-1-2-10-28/h3-8,11-13,15H,1-2,9-10,14H2
InChIKeyYUEOOJLKOJXWIA-UHFFFAOYSA-N
XLogP6.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.58
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-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995024) is 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCC3)cc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YUEOOJLKOJXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3OS2/c26-18-5-3-16(4-6-18)23-13-21-24(32-23)25(30)29(15-27-21)19-7-8-22-17(11-19)12-20(31-22)14-28-9-1-2-10-28/h3-8,11-13,15H,1-2,9-10,14H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 478.04 g/mol, XLogP of 6.58, 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-(pyrrolidin-1-ylmethyl)-1-benzothiophen-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).