ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C30H30N6O3S2 — CID 5291235

IUPACethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)sc2c1CCN(C)C2
InChIInChI=1S/C30H30N6O3S2/c1-3-39-29(38)25-21-14-15-35(2)17-23(21)41-28(25)31-24(37)18-40-30-32-27-26(33-34-30)20-11-7-8-12-22(20)36(27)16-13-19-9-5-4-6-10-19/h4-12H,3,13-18H2,1-2H3,(H,31,37)
InChIKeyPNQWZSFIFVHOAC-UHFFFAOYSA-N
MW586.74 g/mol
LogP5.18
Rot. Bonds9

About ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5291235) has the molecular formula C30H30N6O3S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID5291235
Molecular FormulaC30H30N6O3S2
Molecular Weight586.74 g/mol
Exact Mass586.18
IUPAC Nameethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)sc2c1CCN(C)C2
InChIInChI=1S/C30H30N6O3S2/c1-3-39-29(38)25-21-14-15-35(2)17-23(21)41-28(25)31-24(37)18-40-30-32-27-26(33-34-30)20-11-7-8-12-22(20)36(27)16-13-19-9-5-4-6-10-19/h4-12H,3,13-18H2,1-2H3,(H,31,37)
InChIKeyPNQWZSFIFVHOAC-UHFFFAOYSA-N
XLogP5.18
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5291235) is ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is PNQWZSFIFVHOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S2/c1-3-39-29(38)25-21-14-15-35(2)17-23(21)41-28(25)31-24(37)18-40-30-32-27-26(33-34-30)20-11-7-8-12-22(20)36(27)16-13-19-9-5-4-6-10-19/h4-12H,3,13-18H2,1-2H3,(H,31,37).
What are the key properties of ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 586.74 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5291235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).