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

C20H25N3O3S — CID 7281511

IUPAC(5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)c1
InChIInChI=1S/C20H25N3O3S/c1-11(2)23-8-7-13-16(10-23)27-20-17(13)19(24)21-18(22-20)14-9-12(25-3)5-6-15(14)26-4/h5-6,9,11,18,22H,7-8,10H2,1-4H3,(H,21,24)/t18-/m1/s1
InChIKeyWPFNSCVYCIURTH-GOSISDBHSA-N
MW387.51 g/mol
LogP3.39
Rot. Bonds4

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

(5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7281511) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-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-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7281511
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)c1
InChIInChI=1S/C20H25N3O3S/c1-11(2)23-8-7-13-16(10-23)27-20-17(13)19(24)21-18(22-20)14-9-12(25-3)5-6-15(14)26-4/h5-6,9,11,18,22H,7-8,10H2,1-4H3,(H,21,24)/t18-/m1/s1
InChIKeyWPFNSCVYCIURTH-GOSISDBHSA-N
XLogP3.39
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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 (5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-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

(5R)-5-(5-bromo-2-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 26875158
(5R)-5-(2,3-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281543
(5S)-5-(3-hydroxy-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 7282308
ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7281109
(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
(5R)-5-(2-methoxynaphthalen-1-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281527
(5R)-5-(4-methoxy-3-nitrophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280344
(5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281508
5-(3,5-dibromo-2-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 3695213
[4-(3-oxo-11-propan-2-yl-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 3761999
(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280245
5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3840221

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-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-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7281511) is (5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-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-(2,5-dimethoxyphenyl)-11-propan-2-yl-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-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccc(OC)c([C@@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)c1.
What is the InChIKey of (5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is WPFNSCVYCIURTH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-11(2)23-8-7-13-16(10-23)27-20-17(13)19(24)21-18(22-20)14-9-12(25-3)5-6-15(14)26-4/h5-6,9,11,18,22H,7-8,10H2,1-4H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-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, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7281511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).