1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone

C20H22ClN3O2S — CID 6486737

IUPAC1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C
InChIInChI=1S/C20H22ClN3O2S/c1-19(2)13-7-8-20(19,3)17-16(13)23-24-18(22-17)27-10-14(25)12-9-11(21)5-6-15(12)26-4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyYOBUQUGJWCTUQX-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.68
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone

1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone (PubChem CID 6486737) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone
PubChem CID6486737
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C
InChIInChI=1S/C20H22ClN3O2S/c1-19(2)13-7-8-20(19,3)17-16(13)23-24-18(22-17)27-10-14(25)12-9-11(21)5-6-15(12)26-4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyYOBUQUGJWCTUQX-UHFFFAOYSA-N
XLogP4.68
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone (CID 6486737) is 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone is COc1ccc(Cl)cc1C(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone?
The InChIKey is YOBUQUGJWCTUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-19(2)13-7-8-20(19,3)17-16(13)23-24-18(22-17)27-10-14(25)12-9-11(21)5-6-15(12)26-4/h5-6,9,13H,7-8,10H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone?
1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone has a molecular weight of 403.94 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 6486737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).