ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H22N8O3S2 — CID 135474997

IUPACethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3nc4[nH]c5ccccc5c4nn23)sc2c1CCN(C)C2
InChIInChI=1S/C23H22N8O3S2/c1-3-34-21(33)17-13-8-9-30(2)10-15(13)36-20(17)25-16(32)11-35-23-28-27-22-26-19-18(29-31(22)23)12-6-4-5-7-14(12)24-19/h4-7H,3,8-11H2,1-2H3,(H,25,32)(H,24,26,27)
InChIKeyUVECAUSNPDCAPG-UHFFFAOYSA-N
MW522.62 g/mol
LogP3.11
Rot. Bonds6

About ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135474997) has the molecular formula C23H22N8O3S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID135474997
Molecular FormulaC23H22N8O3S2
Molecular Weight522.62 g/mol
Exact Mass522.13
IUPAC Nameethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3nc4[nH]c5ccccc5c4nn23)sc2c1CCN(C)C2
InChIInChI=1S/C23H22N8O3S2/c1-3-34-21(33)17-13-8-9-30(2)10-15(13)36-20(17)25-16(32)11-35-23-28-27-22-26-19-18(29-31(22)23)12-6-4-5-7-14(12)24-19/h4-7H,3,8-11H2,1-2H3,(H,25,32)(H,24,26,27)
InChIKeyUVECAUSNPDCAPG-UHFFFAOYSA-N
XLogP3.11
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)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-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 135474997) is ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3nc4[nH]c5ccccc5c4nn23)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is UVECAUSNPDCAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3S2/c1-3-34-21(33)17-13-8-9-30(2)10-15(13)36-20(17)25-16(32)11-35-23-28-27-22-26-19-18(29-31(22)23)12-6-4-5-7-14(12)24-19/h4-7H,3,8-11H2,1-2H3,(H,25,32)(H,24,26,27).
What are the key properties of ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135474997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).