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

C24H32N2O2S — CID 67675621

IUPACpent-3-enyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
SMILESCC=CCCOC(=O)Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C24H32N2O2S/c1-2-3-6-15-28-24(27)25-19-9-11-23-21(16-19)22(17-29-23)18-8-10-20-7-4-5-13-26(20)14-12-18/h2-3,9,11,16-18,20H,4-8,10,12-15H2,1H3,(H,25,27)
InChIKeyIZDGEZFVOZVRBE-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.54
Rot. Bonds5

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

pent-3-enyl 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 67675621) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is pent-3-enyl 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 Namepent-3-enyl 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 CID67675621
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Namepent-3-enyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
SMILESCC=CCCOC(=O)Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C24H32N2O2S/c1-2-3-6-15-28-24(27)25-19-9-11-23-21(16-19)22(17-29-23)18-8-10-20-7-4-5-13-26(20)14-12-18/h2-3,9,11,16-18,20H,4-8,10,12-15H2,1H3,(H,25,27)
InChIKeyIZDGEZFVOZVRBE-UHFFFAOYSA-N
XLogP6.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pent-3-enyl 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pent-3-enyl 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 pent-3-enyl 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 67675621) is pent-3-enyl 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 pent-3-enyl 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 pent-3-enyl 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 CC=CCCOC(=O)Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1.
What is the InChIKey of pent-3-enyl 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 IZDGEZFVOZVRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-2-3-6-15-28-24(27)25-19-9-11-23-21(16-19)22(17-29-23)18-8-10-20-7-4-5-13-26(20)14-12-18/h2-3,9,11,16-18,20H,4-8,10,12-15H2,1H3,(H,25,27).
What are the key properties of pent-3-enyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
pent-3-enyl 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 412.60 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-enyl 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 67675621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).