ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H24FNO3S2 — CID 7546343

IUPACethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2ccc(F)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H24FNO3S2/c1-3-26-21(25)19-16-9-4-13(2)12-17(16)28-20(19)23-18(24)10-11-27-15-7-5-14(22)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyHYKRNBRMOCTYHL-CYBMUJFWSA-N
MW421.56 g/mol
LogP5.31
Rot. Bonds7

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

ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7546343) has the molecular formula C21H24FNO3S2 and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7546343
Molecular FormulaC21H24FNO3S2
Molecular Weight421.56 g/mol
Exact Mass421.12
IUPAC Nameethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2ccc(F)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H24FNO3S2/c1-3-26-21(25)19-16-9-4-13(2)12-17(16)28-20(19)23-18(24)10-11-27-15-7-5-14(22)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyHYKRNBRMOCTYHL-CYBMUJFWSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086719
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7546428
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1305460
ethyl 6-methyl-2-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23889162

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7546343) is ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2ccc(F)cc2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HYKRNBRMOCTYHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24FNO3S2/c1-3-26-21(25)19-16-9-4-13(2)12-17(16)28-20(19)23-18(24)10-11-27-15-7-5-14(22)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7546343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).