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

C22H27NO4S — CID 1221493

IUPACmethyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccccc3)c2C(=O)OC)C1
InChIInChI=1S/C22H27NO4S/c1-4-14-11-12-16-18(13-14)28-21(19(16)22(25)26-3)23-20(24)17(5-2)27-15-9-7-6-8-10-15/h6-10,14,17H,4-5,11-13H2,1-3H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyCJQQMHNLURMGHL-WMLDXEAASA-N
MW401.53 g/mol
LogP4.85
Rot. Bonds7

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

methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1221493) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1221493
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namemethyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccccc3)c2C(=O)OC)C1
InChIInChI=1S/C22H27NO4S/c1-4-14-11-12-16-18(13-14)28-21(19(16)22(25)26-3)23-20(24)17(5-2)27-15-9-7-6-8-10-15/h6-10,14,17H,4-5,11-13H2,1-3H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyCJQQMHNLURMGHL-WMLDXEAASA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371398
methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7028748
(6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 994555
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17073331
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073336
ethyl 6-ethyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5187622
ethyl 2-[(2,2-diphenylacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3459399
methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
methyl (6S)-2-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40576432
methyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5113019
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
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)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1221493) is methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccccc3)c2C(=O)OC)C1.
What is the InChIKey of methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CJQQMHNLURMGHL-WMLDXEAASA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-14-11-12-16-18(13-14)28-21(19(16)22(25)26-3)23-20(24)17(5-2)27-15-9-7-6-8-10-15/h6-10,14,17H,4-5,11-13H2,1-3H3,(H,23,24)/t14-,17+/m0/s1.
What are the key properties of methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1221493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).