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

C17H21N3O3S — CID 24925392

IUPAC6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cccc1OC
InChIInChI=1S/C17H21N3O3S/c1-3-23-15-11(5-4-6-14(15)22-2)9-20-8-7-13-12(10-20)16(21)19-17(24)18-13/h4-6H,3,7-10H2,1-2H3,(H2,18,19,21,24)
InChIKeyNJTITLDIICZXQB-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.40
Rot. Bonds5

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

6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24925392) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24925392
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cccc1OC
InChIInChI=1S/C17H21N3O3S/c1-3-23-15-11(5-4-6-14(15)22-2)9-20-8-7-13-12(10-20)16(21)19-17(24)18-13/h4-6H,3,7-10H2,1-2H3,(H2,18,19,21,24)
InChIKeyNJTITLDIICZXQB-UHFFFAOYSA-N
XLogP2.40
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.40
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 1512045
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246396
6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
CID 44246403
CID 44246403
6-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 17271141
1-[2-(2,3-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246371
1-[2-(3,4-diethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246375
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246386
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246387
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246390
1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 46889088
N-carbamoyl-3-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propanamide
CID 53572890

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24925392) is 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cccc1OC.
What is the InChIKey of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NJTITLDIICZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-23-15-11(5-4-6-14(15)22-2)9-20-8-7-13-12(10-20)16(21)19-17(24)18-13/h4-6H,3,7-10H2,1-2H3,(H2,18,19,21,24).
What are the key properties of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxy-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24925392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).