2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate

C24H34N2O3S — CID 57251164

IUPAC2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
SMILESCCCOCCOC(=O)Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C24H34N2O3S/c1-2-13-28-14-15-29-24(27)25-19-7-9-23-21(16-19)22(17-30-23)18-6-8-20-5-3-4-11-26(20)12-10-18/h7,9,16-18,20H,2-6,8,10-15H2,1H3,(H,25,27)
InChIKeyBOHOTLPLOGPRCA-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.00
Rot. Bonds7

About 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate

2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate (PubChem CID 57251164) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Name2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
PubChem CID57251164
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
SMILESCCCOCCOC(=O)Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C24H34N2O3S/c1-2-13-28-14-15-29-24(27)25-19-7-9-23-21(16-19)22(17-30-23)18-6-8-20-5-3-4-11-26(20)12-10-18/h7,9,16-18,20H,2-6,8,10-15H2,1H3,(H,25,27)
InChIKeyBOHOTLPLOGPRCA-UHFFFAOYSA-N
XLogP6.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
The IUPAC name of 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate (CID 57251164) is 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate is CCCOCCOC(=O)Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1.
What is the InChIKey of 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
The InChIKey is BOHOTLPLOGPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-2-13-28-14-15-29-24(27)25-19-7-9-23-21(16-19)22(17-30-23)18-6-8-20-5-3-4-11-26(20)12-10-18/h7,9,16-18,20H,2-6,8,10-15H2,1H3,(H,25,27).
What are the key properties of 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate has a molecular weight of 430.61 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 57251164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).