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

C24H26N6O3S2 — CID 5291581

IUPACethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCN(C)C2
InChIInChI=1S/C24H26N6O3S2/c1-4-30-16-9-7-6-8-14(16)20-21(30)26-24(28-27-20)34-13-18(31)25-22-19(23(32)33-5-2)15-10-11-29(3)12-17(15)35-22/h6-9H,4-5,10-13H2,1-3H3,(H,25,31)
InChIKeyLWFKKXOKDFDCCV-UHFFFAOYSA-N
MW510.65 g/mol
LogP3.96
Rot. Bonds7

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

ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5291581) has the molecular formula C24H26N6O3S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID5291581
Molecular FormulaC24H26N6O3S2
Molecular Weight510.65 g/mol
Exact Mass510.15
IUPAC Nameethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCN(C)C2
InChIInChI=1S/C24H26N6O3S2/c1-4-30-16-9-7-6-8-14(16)20-21(30)26-24(28-27-20)34-13-18(31)25-22-19(23(32)33-5-2)15-10-11-29(3)12-17(15)35-22/h6-9H,4-5,10-13H2,1-3H3,(H,25,31)
InChIKeyLWFKKXOKDFDCCV-UHFFFAOYSA-N
XLogP3.96
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-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 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5291581) is ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LWFKKXOKDFDCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S2/c1-4-30-16-9-7-6-8-14(16)20-21(30)26-24(28-27-20)34-13-18(31)25-22-19(23(32)33-5-2)15-10-11-29(3)12-17(15)35-22/h6-9H,4-5,10-13H2,1-3H3,(H,25,31).
What are the key properties of ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 510.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5291581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).