7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H15N5OS — CID 167218639

IUPAC7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=NCc1cccc(Cn2ncc3c4scnc4n(C)c3c2=O)c1
InChIInChI=1S/C17H15N5OS/c1-18-7-11-4-3-5-12(6-11)9-22-17(23)14-13(8-20-22)15-16(21(14)2)19-10-24-15/h3-6,8,10H,1,7,9H2,2H3
InChIKeyVIVHSRCUOQBOAK-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.59
Rot. Bonds4

About 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 167218639) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-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 Name7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID167218639
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=NCc1cccc(Cn2ncc3c4scnc4n(C)c3c2=O)c1
InChIInChI=1S/C17H15N5OS/c1-18-7-11-4-3-5-12(6-11)9-22-17(23)14-13(8-20-22)15-16(21(14)2)19-10-24-15/h3-6,8,10H,1,7,9H2,2H3
InChIKeyVIVHSRCUOQBOAK-UHFFFAOYSA-N
XLogP2.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

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-[[1-(2-trimethylsilylethoxymethyl)indazol-4-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 150591975
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
4-bromo-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 44543602
10-[(3-methoxyphenyl)methyl]-7-methyl-4-[(R)-methylsulfinyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 93473084
3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683493
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-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
3-[(3-methoxyphenyl)methyl]-5,9-dimethylpyridazino[4,5-b]indol-4-one
CID 154681916
10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243762
10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46925963
3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one
CID 154681762

Frequently Asked Questions

What is the IUPAC name of 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-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 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 167218639) is 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-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 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-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 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is C=NCc1cccc(Cn2ncc3c4scnc4n(C)c3c2=O)c1.
What is the InChIKey of 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-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 VIVHSRCUOQBOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-18-7-11-4-3-5-12(6-11)9-22-17(23)14-13(8-20-22)15-16(21(14)2)19-10-24-15/h3-6,8,10H,1,7,9H2,2H3.
What are the key properties of 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-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 337.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-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 167218639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).