ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

C18H24N3O3S+ — CID 7986378

IUPACethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2sc3c(c2C#N)CCC3)C1
InChIInChI=1S/C18H23N3O3S/c1-2-24-18(23)12-5-4-8-21(10-12)11-16(22)20-17-14(9-19)13-6-3-7-15(13)25-17/h12H,2-8,10-11H2,1H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyBCBDUJCWKJWCJZ-LBPRGKRZSA-O
MW362.48 g/mol
LogP0.90
Rot. Bonds5

About ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 7986378) has the molecular formula C18H24N3O3S+ and a molecular weight of 362.48 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID7986378
Molecular FormulaC18H24N3O3S+
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Nameethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2sc3c(c2C#N)CCC3)C1
InChIInChI=1S/C18H23N3O3S/c1-2-24-18(23)12-5-4-8-21(10-12)11-16(22)20-17-14(9-19)13-6-3-7-15(13)25-17/h12H,2-8,10-11H2,1H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyBCBDUJCWKJWCJZ-LBPRGKRZSA-O
XLogP0.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

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
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
ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 2540011
ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate
CID 24588636
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993078
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2656289
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444766
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of 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) is ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2sc3c(c2C#N)CCC3)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is BCBDUJCWKJWCJZ-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H23N3O3S/c1-2-24-18(23)12-5-4-8-21(10-12)11-16(22)20-17-14(9-19)13-6-3-7-15(13)25-17/h12H,2-8,10-11H2,1H3,(H,20,22)/p+1/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 362.48 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7986378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).