2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

C12H15NO5S2 — CID 104569937

IUPAC2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H15NO5S2/c1-3-18-12(17)8-4-7(2)20-11(8)13-9(14)5-19-6-10(15)16/h4H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIGMWBPLRZJBERG-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.99
Rot. Bonds7

About 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569937) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569937
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H15NO5S2/c1-3-18-12(17)8-4-7(2)20-11(8)13-9(14)5-19-6-10(15)16/h4H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIGMWBPLRZJBERG-UHFFFAOYSA-N
XLogP1.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
ethyl 5-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 122157163
ethyl 5-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197629
ethyl 5-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6467819
ethyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6469549
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 5-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 60795222
ethyl 5-methyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylate
CID 79161946
ethyl 5-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 17173072
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 110503199

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569937) is 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is CCOC(=O)c1cc(C)sc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IGMWBPLRZJBERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-3-18-12(17)8-4-7(2)20-11(8)13-9(14)5-19-6-10(15)16/h4H,3,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 317.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).