[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate

C21H24N2O7S — CID 51933700

IUPAC[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)cc1C
InChIInChI=1S/C21H24N2O7S/c1-3-29-21(27)18-13(2)9-17(31-18)22-16(24)12-30-20(26)14-5-4-7-23(10-14)19(25)15-6-8-28-11-15/h6,8-9,11,14H,3-5,7,10,12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyCHAVWRLNVVYMQV-AWEZNQCLSA-N
MW448.50 g/mol
LogP2.86
Rot. Bonds7

About [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate

[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate (PubChem CID 51933700) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
PubChem CID51933700
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)cc1C
InChIInChI=1S/C21H24N2O7S/c1-3-29-21(27)18-13(2)9-17(31-18)22-16(24)12-30-20(26)14-5-4-7-23(10-14)19(25)15-6-8-28-11-15/h6,8-9,11,14H,3-5,7,10,12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyCHAVWRLNVVYMQV-AWEZNQCLSA-N
XLogP2.86
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate with MolForge

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Related Compounds

[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3R)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 51933699
ethyl 5-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 134060480
ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 43054937
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
ethyl 3-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46604295
ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate
CID 78990945
ethyl 3-[[1-(furan-3-carbonyl)piperidin-4-yl]carbamoyl]piperidine-1-carboxylate
CID 43057335
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
(3S)-N-ethyl-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 30830527
ethyl 3-methyl-5-[(1-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 60921466
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 37113322
1-(furan-3-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 46577074

Frequently Asked Questions

What is the IUPAC name of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate (CID 51933700) is [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)cc1C.
What is the InChIKey of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is CHAVWRLNVVYMQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-3-29-21(27)18-13(2)9-17(31-18)22-16(24)12-30-20(26)14-5-4-7-23(10-14)19(25)15-6-8-28-11-15/h6,8-9,11,14H,3-5,7,10,12H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate?
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 51933700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).