10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C18H20N4O2S — CID 142530869

IUPAC10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=C(/C=C(\C=C/C)OC)Cn1ncc2c3sc(C)nc3n(C)c2c1=O
InChIInChI=1S/C18H20N4O2S/c1-6-7-13(24-5)8-11(2)10-22-18(23)15-14(9-19-22)16-17(21(15)4)20-12(3)25-16/h6-9H,2,10H2,1,3-5H3/b7-6-,13-8+
InChIKeyZPAVYNPEWTURSC-ONVRAGQBSA-N
MW356.45 g/mol
LogP3.32
Rot. Bonds5

About 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 142530869) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID142530869
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=C(/C=C(\C=C/C)OC)Cn1ncc2c3sc(C)nc3n(C)c2c1=O
InChIInChI=1S/C18H20N4O2S/c1-6-7-13(24-5)8-11(2)10-22-18(23)15-14(9-19-22)16-17(21(15)4)20-12(3)25-16/h6-9H,2,10H2,1,3-5H3/b7-6-,13-8+
InChIKeyZPAVYNPEWTURSC-ONVRAGQBSA-N
XLogP3.32
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
CID 155660670
10-(1H-indol-4-ylmethyl)-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167535950
10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 166834070
10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane
CID 142530573
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174040992
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154589003
4,7-dimethyl-10-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670246
10-[(5-methoxy-1,3-thiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159068915
10-[2-amino-4,4,4-trifluoro-3-(methyliminomethyl)but-2-enyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174020805
7-methyl-4-methylsulfanyl-10-[(3-methylsulfonylphenyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167539771
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345

Frequently Asked Questions

What is the IUPAC name of 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 142530869) is 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is C=C(/C=C(\C=C/C)OC)Cn1ncc2c3sc(C)nc3n(C)c2c1=O.
What is the InChIKey of 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is ZPAVYNPEWTURSC-ONVRAGQBSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-6-7-13(24-5)8-11(2)10-22-18(23)15-14(9-19-22)16-17(21(15)4)20-12(3)25-16/h6-9H,2,10H2,1,3-5H3/b7-6-,13-8+.
What are the key properties of 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 356.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 142530869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).