(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N2O3S3 — CID 162806080

IUPAC(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(S(=O)(=O)c4cccs4)C2)C3)cc1
InChIInChI=1S/C22H22N2O3S3/c1-28-18-6-4-16(5-7-18)19-8-9-20(25)24-13-15-11-17(22(19)24)14-23(12-15)30(26,27)21-3-2-10-29-21/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyWYICACZGITYCLM-RDJZCZTQSA-N
MW458.63 g/mol
LogP4.11
Rot. Bonds4

About (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162806080) has the molecular formula C22H22N2O3S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162806080
Molecular FormulaC22H22N2O3S3
Molecular Weight458.63 g/mol
Exact Mass458.08
IUPAC Name(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(S(=O)(=O)c4cccs4)C2)C3)cc1
InChIInChI=1S/C22H22N2O3S3/c1-28-18-6-4-16(5-7-18)19-8-9-20(25)24-13-15-11-17(22(19)24)14-23(12-15)30(26,27)21-3-2-10-29-21/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyWYICACZGITYCLM-RDJZCZTQSA-N
XLogP4.11
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144235
3-(1-benzothiophen-2-yl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452390
11-(benzenesulfonyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452336
(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809735
11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452436
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144213
(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685277
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
(1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162808879
(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809944
11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006779
N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
CID 7685402

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162806080) is (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(S(=O)(=O)c4cccs4)C2)C3)cc1.
What is the InChIKey of (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WYICACZGITYCLM-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H22N2O3S3/c1-28-18-6-4-16(5-7-18)19-8-9-20(25)24-13-15-11-17(22(19)24)14-23(12-15)30(26,27)21-3-2-10-29-21/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 458.63 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162806080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).