ethyl 2-[2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H31N5O3S2 — CID 5290145

IUPACethyl 2-[2-[(5-benzyl-[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(Cc4ccccc4)c3n2)sc2c1CCCC2
InChIInChI=1S/C31H31N5O3S2/c1-3-23(28(37)33-29-25(30(38)39-4-2)21-15-9-11-17-24(21)40-29)41-31-32-27-26(34-35-31)20-14-8-10-16-22(20)36(27)18-19-12-6-5-7-13-19/h5-8,10,12-14,16,23H,3-4,9,11,15,17-18H2,1-2H3,(H,33,37)
InChIKeyHUUGOULUGVMMBV-UHFFFAOYSA-N
MW585.76 g/mol
LogP6.65
Rot. Bonds9

About ethyl 2-[2-[(5-benzyl-[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-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5290145) has the molecular formula C31H31N5O3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is ethyl 2-[2-[(5-benzyl-[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-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5290145
Molecular FormulaC31H31N5O3S2
Molecular Weight585.76 g/mol
Exact Mass585.19
IUPAC Nameethyl 2-[2-[(5-benzyl-[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(Cc4ccccc4)c3n2)sc2c1CCCC2
InChIInChI=1S/C31H31N5O3S2/c1-3-23(28(37)33-29-25(30(38)39-4-2)21-15-9-11-17-24(21)40-29)41-31-32-27-26(34-35-31)20-14-8-10-16-22(20)36(27)18-19-12-6-5-7-13-19/h5-8,10,12-14,16,23H,3-4,9,11,15,17-18H2,1-2H3,(H,33,37)
InChIKeyHUUGOULUGVMMBV-UHFFFAOYSA-N
XLogP6.65
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[(5-benzyl-[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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5-benzyl-[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-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5290145) is ethyl 2-[2-[(5-benzyl-[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-benzyl-[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-benzyl-[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(Cc4ccccc4)c3n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HUUGOULUGVMMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S2/c1-3-23(28(37)33-29-25(30(38)39-4-2)21-15-9-11-17-24(21)40-29)41-31-32-27-26(34-35-31)20-14-8-10-16-22(20)36(27)18-19-12-6-5-7-13-19/h5-8,10,12-14,16,23H,3-4,9,11,15,17-18H2,1-2H3,(H,33,37).
What are the key properties of ethyl 2-[2-[(5-benzyl-[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-benzyl-[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 585.76 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-benzyl-[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 5290145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).