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

C26H29N5O3S2 — CID 5287137

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCCC2
InChIInChI=1S/C26H29N5O3S2/c1-4-18(23(32)28-24-20(25(33)34-6-3)16-12-8-10-14-19(16)35-24)36-26-27-22-21(29-30-26)15-11-7-9-13-17(15)31(22)5-2/h7,9,11,13,18H,4-6,8,10,12,14H2,1-3H3,(H,28,32)
InChIKeyRHTWAQHKCUUAGW-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.63
Rot. Bonds8

About 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

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 (PubChem CID 5287137) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID5287137
Molecular FormulaC26H29N5O3S2
Molecular Weight523.68 g/mol
Exact Mass523.17
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCCC2
InChIInChI=1S/C26H29N5O3S2/c1-4-18(23(32)28-24-20(25(33)34-6-3)16-12-8-10-14-19(16)35-24)36-26-27-22-21(29-30-26)15-11-7-9-13-17(15)31(22)5-2/h7,9,11,13,18H,4-6,8,10,12,14H2,1-3H3,(H,28,32)
InChIKeyRHTWAQHKCUUAGW-UHFFFAOYSA-N
XLogP5.63
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 5290459
N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23857931
(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
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305021
N-(5-chloro-2-pyridinyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23885624
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
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]butanamide
CID 6412619
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is RHTWAQHKCUUAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-4-18(23(32)28-24-20(25(33)34-6-3)16-12-8-10-14-19(16)35-24)36-26-27-22-21(29-30-26)15-11-7-9-13-17(15)31(22)5-2/h7,9,11,13,18H,4-6,8,10,12,14H2,1-3H3,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 523.68 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5287137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).