ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate

C24H34N2O4S — CID 95109226

IUPACethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2CCc3sc(C(=O)N4CCCCCC4)cc3C2)CC1
InChIInChI=1S/C24H34N2O4S/c1-2-30-24(29)17-9-13-26(14-10-17)22(27)18-7-8-20-19(15-18)16-21(31-20)23(28)25-11-5-3-4-6-12-25/h16-18H,2-15H2,1H3/t18-/m0/s1
InChIKeyCVOXGICBHFEKNO-SFHVURJKSA-N
MW446.61 g/mol
LogP3.67
Rot. Bonds4

About ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate (PubChem CID 95109226) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
PubChem CID95109226
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Nameethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2CCc3sc(C(=O)N4CCCCCC4)cc3C2)CC1
InChIInChI=1S/C24H34N2O4S/c1-2-30-24(29)17-9-13-26(14-10-17)22(27)18-7-8-20-19(15-18)16-21(31-20)23(28)25-11-5-3-4-6-12-25/h16-18H,2-15H2,1H3/t18-/m0/s1
InChIKeyCVOXGICBHFEKNO-SFHVURJKSA-N
XLogP3.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 71836473
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-piperidin-1-ylmethanone
CID 71836587
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
CID 20963392
(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187799
N-pentan-3-yl-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836469
(5R)-N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109203
N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188075
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
CID 61116998
N-propan-2-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188076

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate (CID 95109226) is ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H]2CCc3sc(C(=O)N4CCCCCC4)cc3C2)CC1.
What is the InChIKey of ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is CVOXGICBHFEKNO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-2-30-24(29)17-9-13-26(14-10-17)22(27)18-7-8-20-19(15-18)16-21(31-20)23(28)25-11-5-3-4-6-12-25/h16-18H,2-15H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 446.61 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 95109226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).