ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate

C21H25NO5S — CID 71818294

IUPACethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)c(OC)c3)cs2)C1
InChIInChI=1S/C21H25NO5S/c1-4-27-21(24)15-6-5-9-22(12-15)20(23)19-11-16(13-28-19)14-7-8-17(25-2)18(10-14)26-3/h7-8,10-11,13,15H,4-6,9,12H2,1-3H3
InChIKeyNEVCDNRSEJUWPG-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.85
Rot. Bonds6

About ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate (PubChem CID 71818294) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate
PubChem CID71818294
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Nameethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)c(OC)c3)cs2)C1
InChIInChI=1S/C21H25NO5S/c1-4-27-21(24)15-6-5-9-22(12-15)20(23)19-11-16(13-28-19)14-7-8-17(25-2)18(10-14)26-3/h7-8,10-11,13,15H,4-6,9,12H2,1-3H3
InChIKeyNEVCDNRSEJUWPG-UHFFFAOYSA-N
XLogP3.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl 1-(2,4-dimethoxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 110763375
ethyl 1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 43409448
ethyl (3R)-1-(5,6-dimethoxy-1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 7578621
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate
CID 19483481
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
ethyl 1-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108515542

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate (CID 71818294) is ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)c(OC)c3)cs2)C1.
What is the InChIKey of ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is NEVCDNRSEJUWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-27-21(24)15-6-5-9-22(12-15)20(23)19-11-16(13-28-19)14-7-8-17(25-2)18(10-14)26-3/h7-8,10-11,13,15H,4-6,9,12H2,1-3H3.
What are the key properties of ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 71818294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).