ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C25H32N2O7S2 — CID 110830330

IUPACethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCC(C(=O)OCC)CC3)c2)sc(C)c1C
InChIInChI=1S/C25H32N2O7S2/c1-5-33-24(29)18-10-12-27(13-11-18)36(31,32)20-9-7-8-19(14-20)21(28)15-26-23-22(25(30)34-6-2)16(3)17(4)35-23/h7-9,14,18,26H,5-6,10-13,15H2,1-4H3
InChIKeyLOJQCSLYNZTVIX-UHFFFAOYSA-N
MW536.67 g/mol
LogP3.80
Rot. Bonds10

About ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110830330) has the molecular formula C25H32N2O7S2 and a molecular weight of 536.67 g/mol. Its IUPAC name is ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110830330
Molecular FormulaC25H32N2O7S2
Molecular Weight536.67 g/mol
Exact Mass536.17
IUPAC Nameethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCC(C(=O)OCC)CC3)c2)sc(C)c1C
InChIInChI=1S/C25H32N2O7S2/c1-5-33-24(29)18-10-12-27(13-11-18)36(31,32)20-9-7-8-19(14-20)21(28)15-26-23-22(25(30)34-6-2)16(3)17(4)35-23/h7-9,14,18,26H,5-6,10-13,15H2,1-4H3
InChIKeyLOJQCSLYNZTVIX-UHFFFAOYSA-N
XLogP3.80
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110828941
ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110829079
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830354
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110827982

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110830330) is ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCC(C(=O)OCC)CC3)c2)sc(C)c1C.
What is the InChIKey of ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is LOJQCSLYNZTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S2/c1-5-33-24(29)18-10-12-27(13-11-18)36(31,32)20-9-7-8-19(14-20)21(28)15-26-23-22(25(30)34-6-2)16(3)17(4)35-23/h7-9,14,18,26H,5-6,10-13,15H2,1-4H3.
What are the key properties of ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110830330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).