5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H25N3O3S — CID 3849313

IUPAC5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC
InChIInChI=1S/C20H25N3O3S/c1-4-23-9-8-13-16(11-23)27-20-17(13)19(24)21-18(22-20)12-6-7-14(25-3)15(10-12)26-5-2/h6-7,10,18,22H,4-5,8-9,11H2,1-3H3,(H,21,24)
InChIKeyDDJCAWYHBRJQEH-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.39
Rot. Bonds5

About 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3849313) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3849313
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC
InChIInChI=1S/C20H25N3O3S/c1-4-23-9-8-13-16(11-23)27-20-17(13)19(24)21-18(22-20)12-6-7-14(25-3)15(10-12)26-5-2/h6-7,10,18,22H,4-5,8-9,11H2,1-3H3,(H,21,24)
InChIKeyDDJCAWYHBRJQEH-UHFFFAOYSA-N
XLogP3.39
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

7-Benzyl-2-(2-furyl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 4441191
2-(4-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CID 3400900
2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CID 3758592
2-(1,3-Benzodioxol-5-yl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660488
2-Bromo-6-methoxy-4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-methylbenzoate
CID 3370455
2-Ethoxy-4-(4-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 2-chlorobenzoate
CID 3398143
6-acetyl-2-[(4-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3418242
4-(7-Methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-2-YL)phenyl 4-(tert-butyl)benzoate
CID 3760618
3-(7-Methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 2-thiophenecarboxylate
CID 3825054
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4432211
6-methyl-2-[(4-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5077466
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5,6-dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl}acetamide
CID 15989050

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3849313) is 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCOc1cc(C2NC(=O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC.
What is the InChIKey of 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is DDJCAWYHBRJQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-23-9-8-13-16(11-23)27-20-17(13)19(24)21-18(22-20)12-6-7-14(25-3)15(10-12)26-5-2/h6-7,10,18,22H,4-5,8-9,11H2,1-3H3,(H,21,24).
What are the key properties of 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 387.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3849313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).