ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate

C26H19ClN4O3S2 — CID 23991543

IUPACethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C2CSc3nc(-c4cccs4)ccc3C(=O)N2C(N)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN4O3S2/c1-2-34-26(33)22-19-13-36-24-16(9-10-18(30-24)20-4-3-11-35-20)25(32)31(19)23(29)17(12-28)21(22)14-5-7-15(27)8-6-14/h3-11,21H,2,13,29H2,1H3
InChIKeyWLPZPQVDYIUKDB-UHFFFAOYSA-N
MW535.05 g/mol
LogP5.32
Rot. Bonds4

About ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate

ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate (PubChem CID 23991543) has the molecular formula C26H19ClN4O3S2 and a molecular weight of 535.05 g/mol. Its IUPAC name is ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
PubChem CID23991543
Molecular FormulaC26H19ClN4O3S2
Molecular Weight535.05 g/mol
Exact Mass534.06
IUPAC Nameethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C2CSc3nc(-c4cccs4)ccc3C(=O)N2C(N)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN4O3S2/c1-2-34-26(33)22-19-13-36-24-16(9-10-18(30-24)20-4-3-11-35-20)25(32)31(19)23(29)17(12-28)21(22)14-5-7-15(27)8-6-14/h3-11,21H,2,13,29H2,1H3
InChIKeyWLPZPQVDYIUKDB-UHFFFAOYSA-N
XLogP5.32
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
The IUPAC name of ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate (CID 23991543) is ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
The canonical SMILES for ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate is CCOC(=O)C1=C2CSc3nc(-c4cccs4)ccc3C(=O)N2C(N)=C(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
The InChIKey is WLPZPQVDYIUKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O3S2/c1-2-34-26(33)22-19-13-36-24-16(9-10-18(30-24)20-4-3-11-35-20)25(32)31(19)23(29)17(12-28)21(22)14-5-7-15(27)8-6-14/h3-11,21H,2,13,29H2,1H3.
What are the key properties of ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate has a molecular weight of 535.05 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate is sourced from PubChem (CID 23991543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).