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

C23H26N6O3S2 — CID 6418271

IUPACethyl 4-methyl-2-[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C
InChIInChI=1S/C23H26N6O3S2/c1-6-16(20(30)26-22-24-13(5)18(34-22)21(31)32-7-2)33-23-25-19-17(27-28-23)14-10-8-9-11-15(14)29(19)12(3)4/h8-12,16H,6-7H2,1-5H3,(H,24,26,30)
InChIKeyWNUVROJCRWAXES-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.01
Rot. Bonds8

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

ethyl 4-methyl-2-[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 6418271) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[(5-propan-2-yl-[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-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID6418271
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Nameethyl 4-methyl-2-[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C
InChIInChI=1S/C23H26N6O3S2/c1-6-16(20(30)26-22-24-13(5)18(34-22)21(31)32-7-2)33-23-25-19-17(27-28-23)14-10-8-9-11-15(14)29(19)12(3)4/h8-12,16H,6-7H2,1-5H3,(H,24,26,30)
InChIKeyWNUVROJCRWAXES-UHFFFAOYSA-N
XLogP5.01
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-methyl-2-[2-[(5-propan-2-yl-[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-propan-2-yl-[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-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate (CID 6418271) is ethyl 4-methyl-2-[2-[(5-propan-2-yl-[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-propan-2-yl-[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-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is WNUVROJCRWAXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-6-16(20(30)26-22-24-13(5)18(34-22)21(31)32-7-2)33-23-25-19-17(27-28-23)14-10-8-9-11-15(14)29(19)12(3)4/h8-12,16H,6-7H2,1-5H3,(H,24,26,30).
What are the key properties of ethyl 4-methyl-2-[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 5.01, 8 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-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6418271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).