ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate

C23H24N6O3S2 — CID 3240654

IUPACethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21
InChIInChI=1S/C23H24N6O3S2/c1-5-12-29-15-11-9-8-10-14(15)17-19(29)25-23(28-27-17)33-16(6-2)20(30)26-22-24-13(4)18(34-22)21(31)32-7-3/h5,8-11,16H,1,6-7,12H2,2-4H3,(H,24,26,30)
InChIKeyMNKTZTXSGHHQFX-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.62
Rot. Bonds9

About ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 3240654) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID3240654
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Nameethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21
InChIInChI=1S/C23H24N6O3S2/c1-5-12-29-15-11-9-8-10-14(15)17-19(29)25-23(28-27-17)33-16(6-2)20(30)26-22-24-13(4)18(34-22)21(31)32-7-3/h5,8-11,16H,1,6-7,12H2,2-4H3,(H,24,26,30)
InChIKeyMNKTZTXSGHHQFX-UHFFFAOYSA-N
XLogP4.62
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate (CID 3240654) is ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate is C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21.
What is the InChIKey of ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is MNKTZTXSGHHQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-5-12-29-15-11-9-8-10-14(15)17-19(29)25-23(28-27-17)33-16(6-2)20(30)26-22-24-13(4)18(34-22)21(31)32-7-3/h5,8-11,16H,1,6-7,12H2,2-4H3,(H,24,26,30).
What are the key properties of ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 496.62 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3240654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).