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

C21H22N6O3S2 — CID 6410355

IUPACethyl 4-methyl-2-[2-[(5-methyl-[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)c3n2)nc1C
InChIInChI=1S/C21H22N6O3S2/c1-5-14(18(28)24-20-22-11(3)16(32-20)19(29)30-6-2)31-21-23-17-15(25-26-21)12-9-7-8-10-13(12)27(17)4/h7-10,14H,5-6H2,1-4H3,(H,22,24,28)
InChIKeyQHNLANYPGIBJTA-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 6410355) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[(5-methyl-[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-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID6410355
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Nameethyl 4-methyl-2-[2-[(5-methyl-[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)c3n2)nc1C
InChIInChI=1S/C21H22N6O3S2/c1-5-14(18(28)24-20-22-11(3)16(32-20)19(29)30-6-2)31-21-23-17-15(25-26-21)12-9-7-8-10-13(12)27(17)4/h7-10,14H,5-6H2,1-4H3,(H,22,24,28)
InChIKeyQHNLANYPGIBJTA-UHFFFAOYSA-N
XLogP3.97
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide
CID 6411574
(2R)-N-(1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6403616
ethyl 2-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5287137
N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400
ethyl 2-[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2914724
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 41168707
ethyl 2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5289929
N-(2-methoxyphenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2938909
N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6414640
(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 6406889
(2R)-N-(4-acetamidophenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6407728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[(5-methyl-[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-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate (CID 6410355) is ethyl 4-methyl-2-[2-[(5-methyl-[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-methyl-[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-methyl-[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)c3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is QHNLANYPGIBJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-5-14(18(28)24-20-22-11(3)16(32-20)19(29)30-6-2)31-21-23-17-15(25-26-21)12-9-7-8-10-13(12)27(17)4/h7-10,14H,5-6H2,1-4H3,(H,22,24,28).
What are the key properties of ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 3.97, 7 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-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6410355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).