3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid

C18H15ClN4O3S — CID 19815042

IUPAC3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
SMILESCOc1nnc2n1-c1sc(CCC(=O)O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H15ClN4O3S/c1-26-18-22-21-14-9-20-16(11-4-2-3-5-13(11)19)12-8-10(6-7-15(24)25)27-17(12)23(14)18/h2-5,8H,6-7,9H2,1H3,(H,24,25)
InChIKeyZFILBBUXXNWXAQ-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.36
Rot. Bonds5

About 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid

3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid (PubChem CID 19815042) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
PubChem CID19815042
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
SMILESCOc1nnc2n1-c1sc(CCC(=O)O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H15ClN4O3S/c1-26-18-22-21-14-9-20-16(11-4-2-3-5-13(11)19)12-8-10(6-7-15(24)25)27-17(12)23(14)18/h2-5,8H,6-7,9H2,1H3,(H,24,25)
InChIKeyZFILBBUXXNWXAQ-UHFFFAOYSA-N
XLogP3.36
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid?
The IUPAC name of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid (CID 19815042) is 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid is COc1nnc2n1-c1sc(CCC(=O)O)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid?
The InChIKey is ZFILBBUXXNWXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-26-18-22-21-14-9-20-16(11-4-2-3-5-13(11)19)12-8-10(6-7-15(24)25)27-17(12)23(14)18/h2-5,8H,6-7,9H2,1H3,(H,24,25).
What are the key properties of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid?
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid has a molecular weight of 402.86 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid is sourced from PubChem (CID 19815042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).