(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C19H18N2OS — CID 8891263

IUPAC(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cccc(C)c1)CC3
InChIInChI=1S/C19H18N2OS/c1-3-15-11-16-18(23-15)20-17-14(7-8-21(17)19(16)22)10-13-6-4-5-12(2)9-13/h4-6,9-11H,3,7-8H2,1-2H3/b14-10+
InChIKeyAHRZOMSFXALZTQ-GXDHUFHOSA-N
MW322.43 g/mol
LogP4.27
Rot. Bonds2

About (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 8891263) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID8891263
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cccc(C)c1)CC3
InChIInChI=1S/C19H18N2OS/c1-3-15-11-16-18(23-15)20-17-14(7-8-21(17)19(16)22)10-13-6-4-5-12(2)9-13/h4-6,9-11H,3,7-8H2,1-2H3/b14-10+
InChIKeyAHRZOMSFXALZTQ-GXDHUFHOSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

(10E)-10-benzylidene-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814536
(10E)-5-ethyl-10-[(4-ethylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814612
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684755
(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814553
(10E)-10-[(4-bromothiophen-2-yl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814670
(10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814686
methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
CID 9033623
6-chloro-3-[(3-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4816730
4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 8814664
(3Z)-5,7-dichloro-3-[(3-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92945277
4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
CID 70455893
2,2-dimethyl-3-[[3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 54341825

Frequently Asked Questions

What is the IUPAC name of (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 8891263) is (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cccc(C)c1)CC3.
What is the InChIKey of (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is AHRZOMSFXALZTQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-3-15-11-16-18(23-15)20-17-14(7-8-21(17)19(16)22)10-13-6-4-5-12(2)9-13/h4-6,9-11H,3,7-8H2,1-2H3/b14-10+.
What are the key properties of (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 322.43 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 8891263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).