ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C21H25N3O8S2 — CID 25161887

IUPACethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H25N3O8S2/c1-4-31-21(28)17-13(2)18(19(27)22-3)33-20(17)24-15(25)12-32-16(26)10-11-23-34(29,30)14-8-6-5-7-9-14/h5-9,23H,4,10-12H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyPMMWPHUNLVJYIH-UHFFFAOYSA-N
MW511.58 g/mol
LogP1.44
Rot. Bonds11

About ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 25161887) has the molecular formula C21H25N3O8S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID25161887
Molecular FormulaC21H25N3O8S2
Molecular Weight511.58 g/mol
Exact Mass511.11
IUPAC Nameethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H25N3O8S2/c1-4-31-21(28)17-13(2)18(19(27)22-3)33-20(17)24-15(25)12-32-16(26)10-11-23-34(29,30)14-8-6-5-7-9-14/h5-9,23H,4,10-12H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyPMMWPHUNLVJYIH-UHFFFAOYSA-N
XLogP1.44
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 25161887) is ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is PMMWPHUNLVJYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8S2/c1-4-31-21(28)17-13(2)18(19(27)22-3)33-20(17)24-15(25)12-32-16(26)10-11-23-34(29,30)14-8-6-5-7-9-14/h5-9,23H,4,10-12H2,1-3H3,(H,22,27)(H,24,25).
What are the key properties of ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 25161887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).