ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22BrNO6S — CID 2390915

IUPACethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(Br)ccc2O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H22BrNO6S/c1-3-28-21(27)18-13-6-4-11(2)8-16(13)30-19(18)23-17(25)10-29-20(26)14-9-12(22)5-7-15(14)24/h5,7,9,11,24H,3-4,6,8,10H2,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyATHKZEFOWWWVEV-NSHDSACASA-N
MW496.38 g/mol
LogP4.31
Rot. Bonds6

About ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2390915) has the molecular formula C21H22BrNO6S and a molecular weight of 496.38 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2390915
Molecular FormulaC21H22BrNO6S
Molecular Weight496.38 g/mol
Exact Mass495.04
IUPAC Nameethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(Br)ccc2O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H22BrNO6S/c1-3-28-21(27)18-13-6-4-11(2)8-16(13)30-19(18)23-17(25)10-29-20(26)14-9-12(22)5-7-15(14)24/h5,7,9,11,24H,3-4,6,8,10H2,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyATHKZEFOWWWVEV-NSHDSACASA-N
XLogP4.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6S)-2-[[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2450586
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
ethyl 6-methyl-2-[[2-[2-(2-phenylethyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882729
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512101
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3669938
propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5145597
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2390915) is ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Br)ccc2O)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ATHKZEFOWWWVEV-NSHDSACASA-N. The full InChI is InChI=1S/C21H22BrNO6S/c1-3-28-21(27)18-13-6-4-11(2)8-16(13)30-19(18)23-17(25)10-29-20(26)14-9-12(22)5-7-15(14)24/h5,7,9,11,24H,3-4,6,8,10H2,1-2H3,(H,23,25)/t11-/m0/s1.
What are the key properties of ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2390915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).