7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C14H13ClFN3OS — CID 24934002

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cccc(Cl)c1F)C2
InChIInChI=1S/C14H13ClFN3OS/c15-10-3-1-2-8(12(10)16)6-19-5-4-9-11(7-19)17-14(21)18-13(9)20/h1-3H,4-7H2,(H2,17,18,20,21)
InChIKeySBRQYTFKVPOPIH-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.78
Rot. Bonds2

About 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24934002) has the molecular formula C14H13ClFN3OS and a molecular weight of 325.80 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24934002
Molecular FormulaC14H13ClFN3OS
Molecular Weight325.80 g/mol
Exact Mass325.05
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cccc(Cl)c1F)C2
InChIInChI=1S/C14H13ClFN3OS/c15-10-3-1-2-8(12(10)16)6-19-5-4-9-11(7-19)17-14(21)18-13(9)20/h1-3H,4-7H2,(H2,17,18,20,21)
InChIKeySBRQYTFKVPOPIH-UHFFFAOYSA-N
XLogP2.78
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
7-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932450
7-[(2,6-dichloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935032
7-[(2,3-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24931988
2-amino-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918610
7-(furan-2-ylmethyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935893
7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935599
7-[(6-chloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935536
2-tert-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918606
2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918618
6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924804
7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935431

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24934002) is 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CCN(Cc1cccc(Cl)c1F)C2.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SBRQYTFKVPOPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3OS/c15-10-3-1-2-8(12(10)16)6-19-5-4-9-11(7-19)17-14(21)18-13(9)20/h1-3H,4-7H2,(H2,17,18,20,21).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 325.80 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24934002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).