(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

C24H25N3O3S — CID 40796357

IUPAC(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
SMILESCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1OC
InChIInChI=1S/C24H25N3O3S/c1-29-18-9-8-16(12-19(18)30-2)22-25-23(28)21-17-10-11-27(13-15-6-4-3-5-7-15)14-20(17)31-24(21)26-22/h3-9,12,22,26H,10-11,13-14H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyMZSXIWNEUABPOK-JOCHJYFZSA-N
MW435.55 g/mol
LogP4.18
Rot. Bonds5

About (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

(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 (PubChem CID 40796357) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40796357
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(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
SMILESCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1OC
InChIInChI=1S/C24H25N3O3S/c1-29-18-9-8-16(12-19(18)30-2)22-25-23(28)21-17-10-11-27(13-15-6-4-3-5-7-15)14-20(17)31-24(21)26-22/h3-9,12,22,26H,10-11,13-14H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyMZSXIWNEUABPOK-JOCHJYFZSA-N
XLogP4.18
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(5R)-11-benzyl-5-(4-methoxy-3-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 30488945
11-benzyl-5-(3-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3725944
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
[3-(11-benzyl-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 3501345
[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
11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3833857
(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
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
(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
[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
(2R)-2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957962
(5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40796495

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1OC.
What is the InChIKey of (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?
The InChIKey is MZSXIWNEUABPOK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-29-18-9-8-16(12-19(18)30-2)22-25-23(28)21-17-10-11-27(13-15-6-4-3-5-7-15)14-20(17)31-24(21)26-22/h3-9,12,22,26H,10-11,13-14H2,1-2H3,(H,25,28)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40796357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).