ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C23H30N4O3S — CID 56526120

IUPACethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(CCC(=O)N3CCc4sccc4C3)CC2)nc1
InChIInChI=1S/C23H30N4O3S/c1-2-30-23(29)18-4-5-21(24-16-18)26-10-3-9-25(13-14-26)11-7-22(28)27-12-6-20-19(17-27)8-15-31-20/h4-5,8,15-16H,2-3,6-7,9-14,17H2,1H3
InChIKeyIMAXYVDGZRDREO-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.81
Rot. Bonds6

About ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 56526120) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID56526120
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Nameethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(CCC(=O)N3CCc4sccc4C3)CC2)nc1
InChIInChI=1S/C23H30N4O3S/c1-2-30-23(29)18-4-5-21(24-16-18)26-10-3-9-25(13-14-26)11-7-22(28)27-12-6-20-19(17-27)8-15-31-20/h4-5,8,15-16H,2-3,6-7,9-14,17H2,1H3
InChIKeyIMAXYVDGZRDREO-UHFFFAOYSA-N
XLogP2.81
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 56526120) is ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(CCC(=O)N3CCc4sccc4C3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is IMAXYVDGZRDREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-2-30-23(29)18-4-5-21(24-16-18)26-10-3-9-25(13-14-26)11-7-22(28)27-12-6-20-19(17-27)8-15-31-20/h4-5,8,15-16H,2-3,6-7,9-14,17H2,1H3.
What are the key properties of ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 442.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56526120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).