(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C23H27N3O6S2 — CID 4835041

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H27N3O6S2/c1-4-31-23(28)20-19(18(12-24)21(25)33-20)13-32-22(27)16-7-9-26(10-8-16)34(29,30)17-6-5-14(2)15(3)11-17/h5-6,11,16H,4,7-10,13,25H2,1-3H3
InChIKeySRIJBEIEAVHFKQ-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.14
Rot. Bonds7

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4835041) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4835041
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H27N3O6S2/c1-4-31-23(28)20-19(18(12-24)21(25)33-20)13-32-22(27)16-7-9-26(10-8-16)34(29,30)17-6-5-14(2)15(3)11-17/h5-6,11,16H,4,7-10,13,25H2,1-3H3
InChIKeySRIJBEIEAVHFKQ-UHFFFAOYSA-N
XLogP3.14
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 30685689
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41000929
[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55320815
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2467381
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 2467038
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 5-amino-4-cyano-3-[(3-methyl-4-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7759683
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 4835041) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is SRIJBEIEAVHFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-4-31-23(28)20-19(18(12-24)21(25)33-20)13-32-22(27)16-7-9-26(10-8-16)34(29,30)17-6-5-14(2)15(3)11-17/h5-6,11,16H,4,7-10,13,25H2,1-3H3.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4835041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).