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

C19H21N3OS — CID 931420

IUPAC(5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(=Cc1ccccc1)[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIInChI=1S/C19H21N3OS/c1-12(10-13-6-4-3-5-7-13)17-20-18(23)16-14-8-9-22(2)11-15(14)24-19(16)21-17/h3-7,10,17,21H,8-9,11H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyQHXMTDKNPIEGGR-QGZVFWFLSA-N
MW339.46 g/mol
LogP3.32
Rot. Bonds2

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

(5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 931420) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (5R)-11-methyl-5-(1-phenylprop-1-en-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)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID931420
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(=Cc1ccccc1)[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIInChI=1S/C19H21N3OS/c1-12(10-13-6-4-3-5-7-13)17-20-18(23)16-14-8-9-22(2)11-15(14)24-19(16)21-17/h3-7,10,17,21H,8-9,11H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyQHXMTDKNPIEGGR-QGZVFWFLSA-N
XLogP3.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-11-methyl-5-(1-phenylprop-1-en-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

5-(1-phenylprop-1-en-2-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 3272419
(5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7275518
(2S,7R)-7-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276169
(5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 949029
7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3472798
(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2347035
(5S)-5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 932281
11-methyl-5-[2-(2-nitrophenyl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3511229
(5S)-11-methyl-5-(2-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 946236
(5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1142665
(5R)-5-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 747918
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-11-methyl-5-(1-phenylprop-1-en-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)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 931420) is (5R)-11-methyl-5-(1-phenylprop-1-en-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)-11-methyl-5-(1-phenylprop-1-en-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)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(=Cc1ccccc1)[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1.
What is the InChIKey of (5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is QHXMTDKNPIEGGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-12(10-13-6-4-3-5-7-13)17-20-18(23)16-14-8-9-22(2)11-15(14)24-19(16)21-17/h3-7,10,17,21H,8-9,11H2,1-2H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-11-methyl-5-(1-phenylprop-1-en-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 339.46 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-11-methyl-5-(1-phenylprop-1-en-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 931420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).