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

C22H25NO6S — CID 1191295

IUPACethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2OC)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H25NO6S/c1-4-28-22(26)19-15-10-9-13(2)11-17(15)30-20(19)23-18(24)12-29-21(25)14-7-5-6-8-16(14)27-3/h5-8,13H,4,9-12H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyFUVZJVBIPNSUDC-CYBMUJFWSA-N
MW431.51 g/mol
LogP3.85
Rot. Bonds7

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

ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1191295) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1191295
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Nameethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2OC)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H25NO6S/c1-4-28-22(26)19-15-10-9-13(2)11-17(15)30-20(19)23-18(24)12-29-21(25)14-7-5-6-8-16(14)27-3/h5-8,13H,4,9-12H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyFUVZJVBIPNSUDC-CYBMUJFWSA-N
XLogP3.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (6R)-2-[[2-(2-methoxybenzoyl)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 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
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
ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636636
ethyl 6-methyl-2-[[2-[2-(2-phenylethyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882729
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4135225
propyl (6S)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164339
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390915
[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
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1191295) is ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2OC)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FUVZJVBIPNSUDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-4-28-22(26)19-15-10-9-13(2)11-17(15)30-20(19)23-18(24)12-29-21(25)14-7-5-6-8-16(14)27-3/h5-8,13H,4,9-12H2,1-3H3,(H,23,24)/t13-/m1/s1.
What are the key properties of ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1191295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).