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

C19H19N3O2S2 — CID 24922984

IUPAC6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1
InChIInChI=1S/C19H19N3O2S2/c1-24-16-5-3-2-4-13(16)17-7-6-12(26-17)10-22-9-8-15-14(11-22)18(23)21-19(25)20-15/h2-7H,8-11H2,1H3,(H2,20,21,23,25)
InChIKeyLBPBTARWWWIRNV-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.73
Rot. Bonds4

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

6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24922984) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24922984
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1
InChIInChI=1S/C19H19N3O2S2/c1-24-16-5-3-2-4-13(16)17-7-6-12(26-17)10-22-9-8-15-14(11-22)18(23)21-19(25)20-15/h2-7H,8-11H2,1H3,(H2,20,21,23,25)
InChIKeyLBPBTARWWWIRNV-UHFFFAOYSA-N
XLogP3.73
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-phenylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918681
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923005
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759
6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946988
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946981
2-sulfanylidene-6-[(2,4,6-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924531
6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921871
7-[(2,3-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24931988
6-[(5-methylfuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906528
6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923712
6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924804
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915629

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24922984) is 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1-c1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1.
What is the InChIKey of 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LBPBTARWWWIRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-24-16-5-3-2-4-13(16)17-7-6-12(26-17)10-22-9-8-15-14(11-22)18(23)21-19(25)20-15/h2-7H,8-11H2,1H3,(H2,20,21,23,25).
What are the key properties of 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24922984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).