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

C18H27NO3S — CID 92756931

IUPACethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)CC)sc2c1CC[C@@H](CC)C2
InChIInChI=1S/C18H27NO3S/c1-5-11(4)16(20)19-17-15(18(21)22-7-3)13-9-8-12(6-2)10-14(13)23-17/h11-12H,5-10H2,1-4H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyOQUNGSPJEVELBR-VXGBXAGGSA-N
MW337.49 g/mol
LogP4.42
Rot. Bonds6

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

ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92756931) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92756931
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nameethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)CC)sc2c1CC[C@@H](CC)C2
InChIInChI=1S/C18H27NO3S/c1-5-11(4)16(20)19-17-15(18(21)22-7-3)13-9-8-12(6-2)10-14(13)23-17/h11-12H,5-10H2,1-4H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyOQUNGSPJEVELBR-VXGBXAGGSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757009
ethyl (6S)-6-ethyl-2-[[(2R)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757008
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
ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095016
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 (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40567155
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl 2-[(3-chlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5069124

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92756931) is ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)CC)sc2c1CC[C@@H](CC)C2.
What is the InChIKey of ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OQUNGSPJEVELBR-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-5-11(4)16(20)19-17-15(18(21)22-7-3)13-9-8-12(6-2)10-14(13)23-17/h11-12H,5-10H2,1-4H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92756931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).