ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate

C20H28N3O3S+ — CID 8532486

IUPACethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1
InChIInChI=1S/C20H27N3O3S/c1-2-26-20(25)14-6-5-10-23(13-14)11-9-18(24)22-19-16(12-21)15-7-3-4-8-17(15)27-19/h14H,2-11,13H2,1H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyCSHNGKOMAPCEDA-AWEZNQCLSA-O
MW390.53 g/mol
LogP1.69
Rot. Bonds6

About ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate (PubChem CID 8532486) has the molecular formula C20H28N3O3S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
PubChem CID8532486
Molecular FormulaC20H28N3O3S+
Molecular Weight390.53 g/mol
Exact Mass390.18
IUPAC Nameethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1
InChIInChI=1S/C20H27N3O3S/c1-2-26-20(25)14-6-5-10-23(13-14)11-9-18(24)22-19-16(12-21)15-7-3-4-8-17(15)27-19/h14H,2-11,13H2,1H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyCSHNGKOMAPCEDA-AWEZNQCLSA-O
XLogP1.69
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986378
ethyl 1-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-4-carboxylate
CID 8931170
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
CID 3447666
ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate
CID 24588636
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 8930112
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 2540011
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6952853

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate (CID 8532486) is ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1.
What is the InChIKey of ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The InChIKey is CSHNGKOMAPCEDA-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H27N3O3S/c1-2-26-20(25)14-6-5-10-23(13-14)11-9-18(24)22-19-16(12-21)15-7-3-4-8-17(15)27-19/h14H,2-11,13H2,1H3,(H,22,24)/p+1/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).