(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C21H21N4OS+ — CID 7106660

IUPAC(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESO=C1N[C@@H](c2cccnc2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3
InChIInChI=1S/C21H20N4OS/c26-20-18-16-8-10-25(12-14-5-2-1-3-6-14)13-17(16)27-21(18)24-19(23-20)15-7-4-9-22-11-15/h1-7,9,11,19,24H,8,10,12-13H2,(H,23,26)/p+1/t19-/m1/s1
InChIKeyRDWVNXOKTVKTKF-LJQANCHMSA-O
MW377.49 g/mol
LogP2.14
Rot. Bonds3

About (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7106660) has the molecular formula C21H21N4OS+ and a molecular weight of 377.49 g/mol. Its IUPAC name is (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7106660
Molecular FormulaC21H21N4OS+
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC Name(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESO=C1N[C@@H](c2cccnc2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3
InChIInChI=1S/C21H20N4OS/c26-20-18-16-8-10-25(12-14-5-2-1-3-6-14)13-17(16)27-21(18)24-19(23-20)15-7-4-9-22-11-15/h1-7,9,11,19,24H,8,10,12-13H2,(H,23,26)/p+1/t19-/m1/s1
InChIKeyRDWVNXOKTVKTKF-LJQANCHMSA-O
XLogP2.14
TPSA58.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

(5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7097894
(5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270785
11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3479417
(5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270913
(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 937183
(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7106682
(5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282301
(2S,7R)-7-tert-butyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2034460
(5S)-11-methyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 948448
(5S)-12,12-dimethyl-5-pyridin-3-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 935799
(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281946
ethyl (5R)-3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7106047

Frequently Asked Questions

What is the IUPAC name of (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7106660) is (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is O=C1N[C@@H](c2cccnc2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3.
What is the InChIKey of (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is RDWVNXOKTVKTKF-LJQANCHMSA-O. The full InChI is InChI=1S/C21H20N4OS/c26-20-18-16-8-10-25(12-14-5-2-1-3-6-14)13-17(16)27-21(18)24-19(23-20)15-7-4-9-22-11-15/h1-7,9,11,19,24H,8,10,12-13H2,(H,23,26)/p+1/t19-/m1/s1.
What are the key properties of (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 377.49 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7106660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).