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

C27H25ClN4O2S — CID 163734235

IUPAC6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one
SMILESCN1CN(c2ccc3nc(CN4CCOCC4)ccc3c2)C(=O)c2sc(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C27H25ClN4O2S/c1-30-17-32(27(33)26-24(30)15-25(35-26)18-2-5-20(28)6-3-18)22-8-9-23-19(14-22)4-7-21(29-23)16-31-10-12-34-13-11-31/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyLCFKNELEFPORQI-UHFFFAOYSA-N
MW505.04 g/mol
LogP5.50
Rot. Bonds4

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

6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 163734235) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one
PubChem CID163734235
Molecular FormulaC27H25ClN4O2S
Molecular Weight505.04 g/mol
Exact Mass504.14
IUPAC Name6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one
SMILESCN1CN(c2ccc3nc(CN4CCOCC4)ccc3c2)C(=O)c2sc(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C27H25ClN4O2S/c1-30-17-32(27(33)26-24(30)15-25(35-26)18-2-5-20(28)6-3-18)22-8-9-23-19(14-22)4-7-21(29-23)16-31-10-12-34-13-11-31/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyLCFKNELEFPORQI-UHFFFAOYSA-N
XLogP5.50
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one (CID 163734235) is 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one is CN1CN(c2ccc3nc(CN4CCOCC4)ccc3c2)C(=O)c2sc(-c3ccc(Cl)cc3)cc21.
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LCFKNELEFPORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c1-30-17-32(27(33)26-24(30)15-25(35-26)18-2-5-20(28)6-3-18)22-8-9-23-19(14-22)4-7-21(29-23)16-31-10-12-34-13-11-31/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 505.04 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-methyl-3-[2-(morpholin-4-ylmethyl)quinolin-6-yl]-2H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 163734235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).