(1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N2O2S2 — CID 7672436

IUPAC(1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2
InChIInChI=1S/C22H22N2O2S2/c1-27-13-21(25)23-10-14-8-16(12-23)18-7-6-17(22(26)24(18)11-14)20-9-15-4-2-3-5-19(15)28-20/h2-7,9,14,16H,8,10-13H2,1H3/t14-,16+/m0/s1
InChIKeyXGNSRNRTJQOZCL-GOEBONIOSA-N
MW410.56 g/mol
LogP4.04
Rot. Bonds3

About (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7672436) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7672436
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name(1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2
InChIInChI=1S/C22H22N2O2S2/c1-27-13-21(25)23-10-14-8-16(12-23)18-7-6-17(22(26)24(18)11-14)20-9-15-4-2-3-5-19(15)28-20/h2-7,9,14,16H,8,10-13H2,1H3/t14-,16+/m0/s1
InChIKeyXGNSRNRTJQOZCL-GOEBONIOSA-N
XLogP4.04
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7672436) is (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XGNSRNRTJQOZCL-GOEBONIOSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-27-13-21(25)23-10-14-8-16(12-23)18-7-6-17(22(26)24(18)11-14)20-9-15-4-2-3-5-19(15)28-20/h2-7,9,14,16H,8,10-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 410.56 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(1-benzothiophen-2-yl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7672436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).