[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

C29H23NO7S — CID 2370664

IUPAC[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C29H23NO7S/c1-2-34-29(33)24-21(18-9-5-3-6-10-18)16-38-27(24)30-26(31)25(19-11-7-4-8-12-19)37-28(32)20-13-14-22-23(15-20)36-17-35-22/h3-16,25H,2,17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyMWXJEHMTRCERIZ-VWLOTQADSA-N
MW529.57 g/mol
LogP5.86
Rot. Bonds8

About [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2370664) has the molecular formula C29H23NO7S and a molecular weight of 529.57 g/mol. Its IUPAC name is [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2370664
Molecular FormulaC29H23NO7S
Molecular Weight529.57 g/mol
Exact Mass529.12
IUPAC Name[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C29H23NO7S/c1-2-34-29(33)24-21(18-9-5-3-6-10-18)16-38-27(24)30-26(31)25(19-11-7-4-8-12-19)37-28(32)20-13-14-22-23(15-20)36-17-35-22/h3-16,25H,2,17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyMWXJEHMTRCERIZ-VWLOTQADSA-N
XLogP5.86
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
CID 7987122
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
CID 4078761
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (CID 2370664) is [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is MWXJEHMTRCERIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23NO7S/c1-2-34-29(33)24-21(18-9-5-3-6-10-18)16-38-27(24)30-26(31)25(19-11-7-4-8-12-19)37-28(32)20-13-14-22-23(15-20)36-17-35-22/h3-16,25H,2,17H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2370664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).