(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C19H19N3O3S — CID 92853465

IUPAC(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)N[C@H](/C=C\c2ccc4c(c2)OCO4)N3)C1
InChIInChI=1S/C19H19N3O3S/c1-22-7-6-12-15(9-22)26-19-17(12)18(23)20-16(21-19)5-3-11-2-4-13-14(8-11)25-10-24-13/h2-5,8,16,21H,6-7,9-10H2,1H3,(H,20,23)/b5-3-/t16-/m0/s1
InChIKeyDYSYAESWLVHFPF-IMMZDGJCSA-N
MW369.45 g/mol
LogP2.66
Rot. Bonds2

About (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 92853465) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID92853465
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)N[C@H](/C=C\c2ccc4c(c2)OCO4)N3)C1
InChIInChI=1S/C19H19N3O3S/c1-22-7-6-12-15(9-22)26-19-17(12)18(23)20-16(21-19)5-3-11-2-4-13-14(8-11)25-10-24-13/h2-5,8,16,21H,6-7,9-10H2,1H3,(H,20,23)/b5-3-/t16-/m0/s1
InChIKeyDYSYAESWLVHFPF-IMMZDGJCSA-N
XLogP2.66
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-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

(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 679140
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-(6-nitro-1,3-benzodioxol-5-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1421027
11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 5238418
(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281438
(5S)-5-(1,3-benzodioxol-5-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 7280278
(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
(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
5-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3764473
(2R)-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957973
(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
(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276094

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 92853465) is (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-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 (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)N[C@H](/C=C\c2ccc4c(c2)OCO4)N3)C1.
What is the InChIKey of (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is DYSYAESWLVHFPF-IMMZDGJCSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-22-7-6-12-15(9-22)26-19-17(12)18(23)20-16(21-19)5-3-11-2-4-13-14(8-11)25-10-24-13/h2-5,8,16,21H,6-7,9-10H2,1H3,(H,20,23)/b5-3-/t16-/m0/s1.
What are the key properties of (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 369.45 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 92853465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).