methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H27NO4S — CID 40642354

IUPACmethyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc1
InChIInChI=1S/C22H27NO4S/c1-5-15-7-9-16(10-8-15)27-14(3)20(24)23-21-19(22(25)26-4)17-11-6-13(2)12-18(17)28-21/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyAWQMTALBKUSJAN-UONOGXRCSA-N
MW401.53 g/mol
LogP4.63
Rot. Bonds6

About methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40642354) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40642354
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namemethyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc1
InChIInChI=1S/C22H27NO4S/c1-5-15-7-9-16(10-8-15)27-14(3)20(24)23-21-19(22(25)26-4)17-11-6-13(2)12-18(17)28-21/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyAWQMTALBKUSJAN-UONOGXRCSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371398
ethyl (6R)-2-[[4-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2240184
ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905571
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl 2-[2-(2-chloro-5-methylphenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4512250
ethyl (6S)-2-[[4-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905565
methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970078
propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 28721711
[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2506025
methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219248
methyl 2-[(2,2-diphenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4133244

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40642354) is methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc1.
What is the InChIKey of methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AWQMTALBKUSJAN-UONOGXRCSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-5-15-7-9-16(10-8-15)27-14(3)20(24)23-21-19(22(25)26-4)17-11-6-13(2)12-18(17)28-21/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40642354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).