2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid

C16H11ClN6O3S — CID 66496841

IUPAC2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)n1cnc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O
InChIInChI=1S/C16H11ClN6O3S/c17-9-3-1-8(2-4-9)10-5-19-23-13(10)21-20-12-14(23)18-7-22(15(12)24)11(6-27)16(25)26/h1-5,7,11,27H,6H2,(H,25,26)
InChIKeyOUGLBFZGCBGOQQ-UHFFFAOYSA-N
MW402.82 g/mol
LogP1.71
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid

2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid (PubChem CID 66496841) has the molecular formula C16H11ClN6O3S and a molecular weight of 402.82 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid
PubChem CID66496841
Molecular FormulaC16H11ClN6O3S
Molecular Weight402.82 g/mol
Exact Mass402.03
IUPAC Name2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)n1cnc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O
InChIInChI=1S/C16H11ClN6O3S/c17-9-3-1-8(2-4-9)10-5-19-23-13(10)21-20-12-14(23)18-7-22(15(12)24)11(6-27)16(25)26/h1-5,7,11,27H,6H2,(H,25,26)
InChIKeyOUGLBFZGCBGOQQ-UHFFFAOYSA-N
XLogP1.71
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

5-(4-chlorophenyl)-11-(2-hydroxyethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496839
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid
CID 66496679
5-(4-chlorophenyl)-11-(pyridin-2-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496873
5-(4-chlorophenyl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496776
5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496872
11-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-(4-chlorophenyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496864
11-[(2-chlorophenyl)methyl]-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496674
4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid
CID 66496622
5-(4-chlorophenyl)-11-[2-(1H-indol-3-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496849
5-phenyl-11-(pyridin-2-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496651
5-(4-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496966
11-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496524

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid (CID 66496841) is 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid is O=C(O)C(CS)n1cnc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid?
The InChIKey is OUGLBFZGCBGOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O3S/c17-9-3-1-8(2-4-9)10-5-19-23-13(10)21-20-12-14(23)18-7-22(15(12)24)11(6-27)16(25)26/h1-5,7,11,27H,6H2,(H,25,26).
What are the key properties of 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid?
2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid has a molecular weight of 402.82 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 66496841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).