4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid

C16H14N2O2S — CID 80656370

IUPAC4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid
SMILESO=C(O)CCCc1csc2nc3c(n12)Cc1ccccc1-3
InChIInChI=1S/C16H14N2O2S/c19-14(20)7-3-5-11-9-21-16-17-15-12-6-2-1-4-10(12)8-13(15)18(11)16/h1-2,4,6,9H,3,5,7-8H2,(H,19,20)
InChIKeyGMGBWSKQZADVAY-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.37
Rot. Bonds4

About 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid

4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid (PubChem CID 80656370) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid.

Molecular Properties

Compound Name4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid
PubChem CID80656370
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid
SMILESO=C(O)CCCc1csc2nc3c(n12)Cc1ccccc1-3
InChIInChI=1S/C16H14N2O2S/c19-14(20)7-3-5-11-9-21-16-17-15-12-6-2-1-4-10(12)8-13(15)18(11)16/h1-2,4,6,9H,3,5,7-8H2,(H,19,20)
InChIKeyGMGBWSKQZADVAY-UHFFFAOYSA-N
XLogP3.37
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid?
The IUPAC name of 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid (CID 80656370) is 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid.
What is the SMILES notation for 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid?
The canonical SMILES for 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid is O=C(O)CCCc1csc2nc3c(n12)Cc1ccccc1-3.
What is the InChIKey of 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid?
The InChIKey is GMGBWSKQZADVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-14(20)7-3-5-11-9-21-16-17-15-12-6-2-1-4-10(12)8-13(15)18(11)16/h1-2,4,6,9H,3,5,7-8H2,(H,19,20).
What are the key properties of 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid?
4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid is sourced from PubChem (CID 80656370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).