[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C22H25N3O8S — CID 55368981

IUPAC[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2CCCN2C(=O)c2ccco2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H25N3O8S/c1-4-31-22(30)16-12(2)17(18(27)23-3)34-19(16)24-15(26)11-33-21(29)13-7-5-9-25(13)20(28)14-8-6-10-32-14/h6,8,10,13H,4-5,7,9,11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyBVRRPOJPKYWOTB-UHFFFAOYSA-N
MW491.52 g/mol
LogP1.97
Rot. Bonds8

About [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55368981) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55368981
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2CCCN2C(=O)c2ccco2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H25N3O8S/c1-4-31-22(30)16-12(2)17(18(27)23-3)34-19(16)24-15(26)11-33-21(29)13-7-5-9-25(13)20(28)14-8-6-10-32-14/h6,8,10,13H,4-5,7,9,11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyBVRRPOJPKYWOTB-UHFFFAOYSA-N
XLogP1.97
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55943784
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 40943907
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
ethyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2461245
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2680648
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368689
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133990
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55936791
3-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]oxypropyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944214

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55368981) is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C2CCCN2C(=O)c2ccco2)sc(C(=O)NC)c1C.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BVRRPOJPKYWOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-4-31-22(30)16-12(2)17(18(27)23-3)34-19(16)24-15(26)11-33-21(29)13-7-5-9-25(13)20(28)14-8-6-10-32-14/h6,8,10,13H,4-5,7,9,11H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55368981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).