ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate

C20H27N3O3S2 — CID 1130551

IUPACethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
InChIInChI=1S/C20H27N3O3S2/c1-3-26-16(24)12-27-20-21-18-17(14-9-10-22(2)11-15(14)28-18)19(25)23(20)13-7-5-4-6-8-13/h13H,3-12H2,1-2H3
InChIKeyLSXHCIYVCOFHIK-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate

ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate (PubChem CID 1130551) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
PubChem CID1130551
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Nameethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
InChIInChI=1S/C20H27N3O3S2/c1-3-26-16(24)12-27-20-21-18-17(14-9-10-22(2)11-15(14)28-18)19(25)23(20)13-7-5-4-6-8-13/h13H,3-12H2,1-2H3
InChIKeyLSXHCIYVCOFHIK-UHFFFAOYSA-N
XLogP3.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate (CID 1130551) is ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3.
What is the InChIKey of ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The InChIKey is LSXHCIYVCOFHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-3-26-16(24)12-27-20-21-18-17(14-9-10-22(2)11-15(14)28-18)19(25)23(20)13-7-5-4-6-8-13/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate has a molecular weight of 421.59 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyclohexyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate is sourced from PubChem (CID 1130551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).