ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H22N2O3S2 — CID 1039189

IUPACethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc2c1CCC2
InChIInChI=1S/C22H22N2O3S2/c1-3-27-22(26)20-15-8-6-10-17(15)29-21(20)24-18(25)12-28-19-11-13(2)14-7-4-5-9-16(14)23-19/h4-5,7,9,11H,3,6,8,10,12H2,1-2H3,(H,24,25)
InChIKeyJTOLVEZNRIAMCN-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.00
Rot. Bonds6

About ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1039189) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1039189
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Nameethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc2c1CCC2
InChIInChI=1S/C22H22N2O3S2/c1-3-27-22(26)20-15-8-6-10-17(15)29-21(20)24-18(25)12-28-19-11-13(2)14-7-4-5-9-16(14)23-19/h4-5,7,9,11H,3,6,8,10,12H2,1-2H3,(H,24,25)
InChIKeyJTOLVEZNRIAMCN-UHFFFAOYSA-N
XLogP5.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1039189) is ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is JTOLVEZNRIAMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-3-27-22(26)20-15-8-6-10-17(15)29-21(20)24-18(25)12-28-19-11-13(2)14-7-4-5-9-16(14)23-19/h4-5,7,9,11H,3,6,8,10,12H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1039189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).