3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

C19H14ClN3OS — CID 38973161

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2ncn(Cc3ccc(Cl)nc3)c(=O)c12
InChIInChI=1S/C19H14ClN3OS/c1-12-16-18(25-17(12)14-5-3-2-4-6-14)22-11-23(19(16)24)10-13-7-8-15(20)21-9-13/h2-9,11H,10H2,1H3
InChIKeyAPAFUUCUMAKBLU-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.53
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 38973161) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID38973161
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2ncn(Cc3ccc(Cl)nc3)c(=O)c12
InChIInChI=1S/C19H14ClN3OS/c1-12-16-18(25-17(12)14-5-3-2-4-6-14)22-11-23(19(16)24)10-13-7-8-15(20)21-9-13/h2-9,11H,10H2,1H3
InChIKeyAPAFUUCUMAKBLU-UHFFFAOYSA-N
XLogP4.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7609415
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
N-(4-methoxyphenyl)-4-[(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzamide
CID 24558348
3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331955
5-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 32925031
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27540236
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889105
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylsulfonylphenyl)acetamide
CID 24500038
methyl 2-[(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167879535
N,N-bis(2-methoxyethyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7518844
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 38973161) is 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2)sc2ncn(Cc3ccc(Cl)nc3)c(=O)c12.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is APAFUUCUMAKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c1-12-16-18(25-17(12)14-5-3-2-4-6-14)22-11-23(19(16)24)10-13-7-8-15(20)21-9-13/h2-9,11H,10H2,1H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 367.86 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38973161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).