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

C21H27N3O3S — CID 7282270

IUPAC(5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(CC)C4)N2)cc1OCC
InChIInChI=1S/C21H27N3O3S/c1-4-24-10-9-14-17(12-24)28-21-18(14)20(25)22-19(23-21)13-7-8-15(26-5-2)16(11-13)27-6-3/h7-8,11,19,23H,4-6,9-10,12H2,1-3H3,(H,22,25)/t19-/m1/s1
InChIKeyAHPNCPDCFIKKOK-LJQANCHMSA-N
MW401.53 g/mol
LogP3.78
Rot. Bonds6

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

(5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7282270) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7282270
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(CC)C4)N2)cc1OCC
InChIInChI=1S/C21H27N3O3S/c1-4-24-10-9-14-17(12-24)28-21-18(14)20(25)22-19(23-21)13-7-8-15(26-5-2)16(11-13)27-6-3/h7-8,11,19,23H,4-6,9-10,12H2,1-3H3,(H,22,25)/t19-/m1/s1
InChIKeyAHPNCPDCFIKKOK-LJQANCHMSA-N
XLogP3.78
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-5-(3,4-diethoxyphenyl)-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

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
[2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate
CID 26875894
(5R)-5-(3-ethoxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281559
5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3297489
(5R)-11-benzyl-5-(3,4-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40796357
[4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate
CID 98281232
2-(3-ethoxy-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770727
11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3465455
[4-[(5S)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 3,4,5-trimethoxybenzoate
CID 40878597
[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 26875785
(5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 26874474
5-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3562843

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-diethoxyphenyl)-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 (5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7282270) is (5R)-5-(3,4-diethoxyphenyl)-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 (5R)-5-(3,4-diethoxyphenyl)-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 (5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(CC)C4)N2)cc1OCC.
What is the InChIKey of (5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is AHPNCPDCFIKKOK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-24-10-9-14-17(12-24)28-21-18(14)20(25)22-19(23-21)13-7-8-15(26-5-2)16(11-13)27-6-3/h7-8,11,19,23H,4-6,9-10,12H2,1-3H3,(H,22,25)/t19-/m1/s1.
What are the key properties of (5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(3,4-diethoxyphenyl)-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 401.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-diethoxyphenyl)-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 7282270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).