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

C22H27NO5S — CID 40567155

IUPACethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC[C@@H](CC)C2
InChIInChI=1S/C22H27NO5S/c1-5-13-7-8-17-18(9-13)29-21(19(17)22(25)28-6-2)23-20(24)14-10-15(26-3)12-16(11-14)27-4/h10-13H,5-9H2,1-4H3,(H,23,24)/t13-/m1/s1
InChIKeyBPPTXVBJVFFESV-CYBMUJFWSA-N
MW417.53 g/mol
LogP4.71
Rot. Bonds7

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

ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40567155) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40567155
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Nameethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC[C@@H](CC)C2
InChIInChI=1S/C22H27NO5S/c1-5-13-7-8-17-18(9-13)29-21(19(17)22(25)28-6-2)23-20(24)14-10-15(26-3)12-16(11-14)27-4/h10-13H,5-9H2,1-4H3,(H,23,24)/t13-/m1/s1
InChIKeyBPPTXVBJVFFESV-CYBMUJFWSA-N
XLogP4.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
ethyl 2-[(3-chlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5069124
(6S)-6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1291272
6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932044
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095016
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135887
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
ethyl (6S)-6-ethyl-2-[[(2R)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757008

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40567155) is ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC[C@@H](CC)C2.
What is the InChIKey of ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BPPTXVBJVFFESV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-5-13-7-8-17-18(9-13)29-21(19(17)22(25)28-6-2)23-20(24)14-10-15(26-3)12-16(11-14)27-4/h10-13H,5-9H2,1-4H3,(H,23,24)/t13-/m1/s1.
What are the key properties of ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40567155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).