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

C19H29NO3S — CID 92757009

IUPACethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](CC)C2
InChIInChI=1S/C19H29NO3S/c1-5-8-12(4)17(21)20-18-16(19(22)23-7-3)14-10-9-13(6-2)11-15(14)24-18/h12-13H,5-11H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyFQKWTVSJJMGQRM-STQMWFEESA-N
MW351.51 g/mol
LogP4.81
Rot. Bonds7

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

ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92757009) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92757009
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Nameethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](CC)C2
InChIInChI=1S/C19H29NO3S/c1-5-8-12(4)17(21)20-18-16(19(22)23-7-3)14-10-9-13(6-2)11-15(14)24-18/h12-13H,5-11H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyFQKWTVSJJMGQRM-STQMWFEESA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (6S)-6-ethyl-2-[[(2R)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757008
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
ethyl 6-tert-butyl-2-(2-methylpentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095152
ethyl 2-[(2,2-diphenylacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3459399
ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095016
ethyl 6-ethyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5187622
ethyl (6R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757333
ethyl (6S)-2-(3,3-dimethylbutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757006
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40567155

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92757009) is ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](CC)C2.
What is the InChIKey of ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FQKWTVSJJMGQRM-STQMWFEESA-N. The full InChI is InChI=1S/C19H29NO3S/c1-5-8-12(4)17(21)20-18-16(19(22)23-7-3)14-10-9-13(6-2)11-15(14)24-18/h12-13H,5-11H2,1-4H3,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 351.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92757009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).