ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21BrN2O4S — CID 19495511

IUPACethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(c3cccc(Br)c3)=NO2)sc2c1CCCC2
InChIInChI=1S/C21H21BrN2O4S/c1-2-27-21(26)18-14-8-3-4-9-17(14)29-20(18)23-19(25)16-11-15(24-28-16)12-6-5-7-13(22)10-12/h5-7,10,16H,2-4,8-9,11H2,1H3,(H,23,25)
InChIKeyZQCWWBDRVJBEFQ-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.70
Rot. Bonds5

About ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19495511) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19495511
Molecular FormulaC21H21BrN2O4S
Molecular Weight477.38 g/mol
Exact Mass476.04
IUPAC Nameethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(c3cccc(Br)c3)=NO2)sc2c1CCCC2
InChIInChI=1S/C21H21BrN2O4S/c1-2-27-21(26)18-14-8-3-4-9-17(14)29-20(18)23-19(25)16-11-15(24-28-16)12-6-5-7-13(22)10-12/h5-7,10,16H,2-4,8-9,11H2,1H3,(H,23,25)
InChIKeyZQCWWBDRVJBEFQ-UHFFFAOYSA-N
XLogP4.70
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19495909
ethyl 2-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17047222
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382144
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19491458
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19491724
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4549452
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19495511) is ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC(c3cccc(Br)c3)=NO2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZQCWWBDRVJBEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-2-27-21(26)18-14-8-3-4-9-17(14)29-20(18)23-19(25)16-11-15(24-28-16)12-6-5-7-13(22)10-12/h5-7,10,16H,2-4,8-9,11H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 477.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19495511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).