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

C17H16N4O3S3 — CID 167539771

IUPAC7-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
SMILESCSc1nc2c(s1)c1cnn(Cc3cccc(S(C)(=O)=O)c3)c(=O)c1n2C
InChIInChI=1S/C17H16N4O3S3/c1-20-13-12(14-15(20)19-17(25-2)26-14)8-18-21(16(13)22)9-10-5-4-6-11(7-10)27(3,23)24/h4-8H,9H2,1-3H3
InChIKeyGKZPHGIQNHBYBV-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.52
Rot. Bonds4

About 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

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 (PubChem CID 167539771) has the molecular formula C17H16N4O3S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID167539771
Molecular FormulaC17H16N4O3S3
Molecular Weight420.54 g/mol
Exact Mass420.04
IUPAC Name7-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
SMILESCSc1nc2c(s1)c1cnn(Cc3cccc(S(C)(=O)=O)c3)c(=O)c1n2C
InChIInChI=1S/C17H16N4O3S3/c1-20-13-12(14-15(20)19-17(25-2)26-14)8-18-21(16(13)22)9-10-5-4-6-11(7-10)27(3,23)24/h4-8H,9H2,1-3H3
InChIKeyGKZPHGIQNHBYBV-UHFFFAOYSA-N
XLogP2.52
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-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 157316579
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-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683493
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
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
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
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-[(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
4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167586379
3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 154681963
4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167673474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc2c(s1)c1cnn(Cc3cccc(S(C)(=O)=O)c3)c(=O)c1n2C.
What is the InChIKey of 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?
The InChIKey is GKZPHGIQNHBYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S3/c1-20-13-12(14-15(20)19-17(25-2)26-14)8-18-21(16(13)22)9-10-5-4-6-11(7-10)27(3,23)24/h4-8H,9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 420.54 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167539771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).