[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

C21H19N5O4S — CID 3142687

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)NCc3ccco3)nc21
InChIInChI=1S/C21H19N5O4S/c1-2-9-26-16-8-4-3-7-15(16)19-20(26)23-21(25-24-19)31-13-18(28)30-12-17(27)22-11-14-6-5-10-29-14/h2-8,10H,1,9,11-13H2,(H,22,27)
InChIKeyLWAJOZXUYWVFQX-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.71
Rot. Bonds9

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 3142687) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID3142687
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)NCc3ccco3)nc21
InChIInChI=1S/C21H19N5O4S/c1-2-9-26-16-8-4-3-7-15(16)19-20(26)23-21(25-24-19)31-13-18(28)30-12-17(27)22-11-14-6-5-10-29-14/h2-8,10H,1,9,11-13H2,(H,22,27)
InChIKeyLWAJOZXUYWVFQX-UHFFFAOYSA-N
XLogP2.71
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656a(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 2894276
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 2876351
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
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2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6412118
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 7345791
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CID 3129883
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 17308906
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 7712439
N-(furan-2-ylmethyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5290284
N-(furan-2-ylmethyl)-3-indolo[3,2-b]quinoxalin-6-ylpropanamide
CID 108794769
methyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]acetate
CID 7262736

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 3142687) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is C=CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)NCc3ccco3)nc21.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is LWAJOZXUYWVFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-2-9-26-16-8-4-3-7-15(16)19-20(26)23-21(25-24-19)31-13-18(28)30-12-17(27)22-11-14-6-5-10-29-14/h2-8,10H,1,9,11-13H2,(H,22,27).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 437.48 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3142687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).