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

C26H21ClN4OS — CID 11995242

IUPAC6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCC3)ccc2c1
InChIInChI=1S/C26H21ClN4OS/c27-19-6-3-17(4-7-19)24-14-23-25(33-24)26(32)31(16-28-23)21-9-10-22-18(13-21)5-8-20(29-22)15-30-11-1-2-12-30/h3-10,13-14,16H,1-2,11-12,15H2
InChIKeyQOKPEQZKMJABFG-UHFFFAOYSA-N
MW473.00 g/mol
LogP5.91
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11995242) has the molecular formula C26H21ClN4OS and a molecular weight of 473.00 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11995242
Molecular FormulaC26H21ClN4OS
Molecular Weight473.00 g/mol
Exact Mass472.11
IUPAC Name6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCC3)ccc2c1
InChIInChI=1S/C26H21ClN4OS/c27-19-6-3-17(4-7-19)24-14-23-25(33-24)26(32)31(16-28-23)21-9-10-22-18(13-21)5-8-20(29-22)15-30-11-1-2-12-30/h3-10,13-14,16H,1-2,11-12,15H2
InChIKeyQOKPEQZKMJABFG-UHFFFAOYSA-N
XLogP5.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 55.91
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)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11995242) is 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCCC3)ccc2c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QOKPEQZKMJABFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS/c27-19-6-3-17(4-7-19)24-14-23-25(33-24)26(32)31(16-28-23)21-9-10-22-18(13-21)5-8-20(29-22)15-30-11-1-2-12-30/h3-10,13-14,16H,1-2,11-12,15H2.
What are the key properties of 6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 473.00 g/mol, XLogP of 5.91, 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)quinolin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11995242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).