3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C16H18N2O6S — CID 122076175

IUPAC3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCOC(=O)c1cc2cc(NC(=O)NCC(C)(O)C(=O)O)ccc2s1
InChIInChI=1S/C16H18N2O6S/c1-3-24-13(19)12-7-9-6-10(4-5-11(9)25-12)18-15(22)17-8-16(2,23)14(20)21/h4-7,23H,3,8H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyZASIJTHZYASPIB-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.04
Rot. Bonds6

About 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122076175) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122076175
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCOC(=O)c1cc2cc(NC(=O)NCC(C)(O)C(=O)O)ccc2s1
InChIInChI=1S/C16H18N2O6S/c1-3-24-13(19)12-7-9-6-10(4-5-11(9)25-12)18-15(22)17-8-16(2,23)14(20)21/h4-7,23H,3,8H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyZASIJTHZYASPIB-UHFFFAOYSA-N
XLogP2.04
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(Ethylcarbamoyl)anilino]-2-oxoethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8427327
[2-[3-(Ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539425
Ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46404272
Ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 55740514
Ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
CID 55740831
Ethyl 5-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 56474047
Ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
CID 56519943
Ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 56555028
(3S)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid
CID 100572370
(3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid
CID 100572378
3-(4-Fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid
CID 133203567
Ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate
CID 47040770

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122076175) is 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CCOC(=O)c1cc2cc(NC(=O)NCC(C)(O)C(=O)O)ccc2s1.
What is the InChIKey of 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is ZASIJTHZYASPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-3-24-13(19)12-7-9-6-10(4-5-11(9)25-12)18-15(22)17-8-16(2,23)14(20)21/h4-7,23H,3,8H2,1-2H3,(H,20,21)(H2,17,18,22).
What are the key properties of 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 366.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122076175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).