(E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid

C19H14N4O3S — CID 6413433

IUPAC(E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/Sc2nnc3c(n2)[nH]c2ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H14N4O3S/c1-26-12-8-6-11(7-9-12)10-15(18(24)25)27-19-21-17-16(22-23-19)13-4-2-3-5-14(13)20-17/h2-10H,1H3,(H,24,25)(H,20,21,23)/b15-10+
InChIKeyZTALLBWFJHCSAX-XNTDXEJSSA-N
MW378.41 g/mol
LogP3.73
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid

(E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid (PubChem CID 6413433) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
PubChem CID6413433
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name(E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/Sc2nnc3c(n2)[nH]c2ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H14N4O3S/c1-26-12-8-6-11(7-9-12)10-15(18(24)25)27-19-21-17-16(22-23-19)13-4-2-3-5-14(13)20-17/h2-10H,1H3,(H,24,25)(H,20,21,23)/b15-10+
InChIKeyZTALLBWFJHCSAX-XNTDXEJSSA-N
XLogP3.73
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid (CID 6413433) is (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid is COc1ccc(/C=C(/Sc2nnc3c(n2)[nH]c2ccccc23)C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
The InChIKey is ZTALLBWFJHCSAX-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-26-12-8-6-11(7-9-12)10-15(18(24)25)27-19-21-17-16(22-23-19)13-4-2-3-5-14(13)20-17/h2-10H,1H3,(H,24,25)(H,20,21,23)/b15-10+.
What are the key properties of (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
(E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid has a molecular weight of 378.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 6413433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).