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

C23H29NO4S — CID 40576432

IUPACmethyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)c2C(=O)OC)C1
InChIInChI=1S/C23H29NO4S/c1-6-16-8-9-17-19(12-16)29-22(20(17)23(26)27-5)24-21(25)15(4)28-18-10-7-13(2)11-14(18)3/h7,10-11,15-16H,6,8-9,12H2,1-5H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyFUGVJZMSIUIRCH-HOTGVXAUSA-N
MW415.56 g/mol
LogP5.07
Rot. Bonds6

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

methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40576432) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40576432
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Namemethyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)c2C(=O)OC)C1
InChIInChI=1S/C23H29NO4S/c1-6-16-8-9-17-19(12-16)29-22(20(17)23(26)27-5)24-21(25)15(4)28-18-10-7-13(2)11-14(18)3/h7,10-11,15-16H,6,8-9,12H2,1-5H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyFUGVJZMSIUIRCH-HOTGVXAUSA-N
XLogP5.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
methyl 2-[2-(2-chloro-5-methylphenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4512250
methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7028748
methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221493
methyl 6-ethyl-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5096996
methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 40636738
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40642354
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40576432) is methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)c2C(=O)OC)C1.
What is the InChIKey of methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FUGVJZMSIUIRCH-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-6-16-8-9-17-19(12-16)29-22(20(17)23(26)27-5)24-21(25)15(4)28-18-10-7-13(2)11-14(18)3/h7,10-11,15-16H,6,8-9,12H2,1-5H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40576432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).