methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H22N2O5S — CID 16832116

IUPACmethyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)no2)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-28-14-10-8-13(9-11-14)17-12-16(24-29-17)20(25)23-21-19(22(26)27-2)15-6-4-5-7-18(15)30-21/h8-12H,3-7H2,1-2H3,(H,23,25)
InChIKeyYLWIAABHIQQGQJ-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.72
Rot. Bonds6

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

methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16832116) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16832116
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)no2)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-28-14-10-8-13(9-11-14)17-12-16(24-29-17)20(25)23-21-19(22(26)27-2)15-6-4-5-7-18(15)30-21/h8-12H,3-7H2,1-2H3,(H,23,25)
InChIKeyYLWIAABHIQQGQJ-UHFFFAOYSA-N
XLogP4.72
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 35180119
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 45129108
methyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3554441
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17012472
methyl 2-[[5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19488568
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
ethyl 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5307410
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073759
methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5450749
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16832116) is methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)no2)cc1.
What is the InChIKey of methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YLWIAABHIQQGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-28-14-10-8-13(9-11-14)17-12-16(24-29-17)20(25)23-21-19(22(26)27-2)15-6-4-5-7-18(15)30-21/h8-12H,3-7H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16832116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).