2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid

C19H11N3O4S — CID 23763722

IUPAC2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2sc(=O)n3c(nc4ccccc43)c(=O)c21
InChIInChI=1S/C19H11N3O4S/c23-14(24)9-21-12-7-3-1-5-10(12)17-15(21)16(25)18-20-11-6-2-4-8-13(11)22(18)19(26)27-17/h1-8H,9H2,(H,23,24)
InChIKeyWQYQQFLXGLSHSM-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.46
Rot. Bonds2

About 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid

2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid (PubChem CID 23763722) has the molecular formula C19H11N3O4S and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid.

Molecular Properties

Compound Name2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid
PubChem CID23763722
Molecular FormulaC19H11N3O4S
Molecular Weight377.38 g/mol
Exact Mass377.05
IUPAC Name2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2sc(=O)n3c(nc4ccccc43)c(=O)c21
InChIInChI=1S/C19H11N3O4S/c23-14(24)9-21-12-7-3-1-5-10(12)17-15(21)16(25)18-20-11-6-2-4-8-13(11)22(18)19(26)27-17/h1-8H,9H2,(H,23,24)
InChIKeyWQYQQFLXGLSHSM-UHFFFAOYSA-N
XLogP2.46
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid?
The IUPAC name of 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid (CID 23763722) is 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid.
What is the SMILES notation for 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid?
The canonical SMILES for 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid is O=C(O)Cn1c2ccccc2c2sc(=O)n3c(nc4ccccc43)c(=O)c21.
What is the InChIKey of 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid?
The InChIKey is WQYQQFLXGLSHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O4S/c23-14(24)9-21-12-7-3-1-5-10(12)17-15(21)16(25)18-20-11-6-2-4-8-13(11)22(18)19(26)27-17/h1-8H,9H2,(H,23,24).
What are the key properties of 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid?
2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid has a molecular weight of 377.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,12-dioxo-13-thia-4,11,21-triazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3,5,7,9,15,17,19-octaen-21-yl)acetic acid is sourced from PubChem (CID 23763722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).