propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate

C20H19ClN2O2S — CID 4521248

IUPACpropyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate
SMILESCCCOC(=O)c1sc2nc3c(c(-c4ccc(Cl)cc4)c2c1N)CCC3
InChIInChI=1S/C20H19ClN2O2S/c1-2-10-25-20(24)18-17(22)16-15(11-6-8-12(21)9-7-11)13-4-3-5-14(13)23-19(16)26-18/h6-9H,2-5,10,22H2,1H3
InChIKeyNUGRHYGKDDXEEI-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.25
Rot. Bonds4

About propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate

propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate (PubChem CID 4521248) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate.

Molecular Properties

Compound Namepropyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate
PubChem CID4521248
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Namepropyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate
SMILESCCCOC(=O)c1sc2nc3c(c(-c4ccc(Cl)cc4)c2c1N)CCC3
InChIInChI=1S/C20H19ClN2O2S/c1-2-10-25-20(24)18-17(22)16-15(11-6-8-12(21)9-7-11)13-4-3-5-14(13)23-19(16)26-18/h6-9H,2-5,10,22H2,1H3
InChIKeyNUGRHYGKDDXEEI-UHFFFAOYSA-N
XLogP5.25
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate?
The IUPAC name of propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate (CID 4521248) is propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate.
What is the SMILES notation for propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate?
The canonical SMILES for propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate is CCCOC(=O)c1sc2nc3c(c(-c4ccc(Cl)cc4)c2c1N)CCC3.
What is the InChIKey of propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate?
The InChIKey is NUGRHYGKDDXEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-2-10-25-20(24)18-17(22)16-15(11-6-8-12(21)9-7-11)13-4-3-5-14(13)23-19(16)26-18/h6-9H,2-5,10,22H2,1H3.
What are the key properties of propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate?
propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate has a molecular weight of 386.90 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate is sourced from PubChem (CID 4521248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).