2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid

C13H14N4O4S2 — CID 142790771

IUPAC2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid
SMILESCSc1nc2sc3c(n2c(=O)c1C(=O)NCC(=O)O)CCNC3
InChIInChI=1S/C13H14N4O4S2/c1-22-11-9(10(20)15-5-8(18)19)12(21)17-6-2-3-14-4-7(6)23-13(17)16-11/h14H,2-5H2,1H3,(H,15,20)(H,18,19)
InChIKeyDPUHMBXSQVOAGA-UHFFFAOYSA-N
MW354.41 g/mol
LogP-0.06
Rot. Bonds4

About 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid

2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid (PubChem CID 142790771) has the molecular formula C13H14N4O4S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid
PubChem CID142790771
Molecular FormulaC13H14N4O4S2
Molecular Weight354.41 g/mol
Exact Mass354.05
IUPAC Name2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid
SMILESCSc1nc2sc3c(n2c(=O)c1C(=O)NCC(=O)O)CCNC3
InChIInChI=1S/C13H14N4O4S2/c1-22-11-9(10(20)15-5-8(18)19)12(21)17-6-2-3-14-4-7(6)23-13(17)16-11/h14H,2-5H2,1H3,(H,15,20)(H,18,19)
InChIKeyDPUHMBXSQVOAGA-UHFFFAOYSA-N
XLogP-0.06
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid (CID 142790771) is 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid is CSc1nc2sc3c(n2c(=O)c1C(=O)NCC(=O)O)CCNC3.
What is the InChIKey of 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid?
The InChIKey is DPUHMBXSQVOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S2/c1-22-11-9(10(20)15-5-8(18)19)12(21)17-6-2-3-14-4-7(6)23-13(17)16-11/h14H,2-5H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid?
2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid has a molecular weight of 354.41 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetic acid is sourced from PubChem (CID 142790771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).