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

C19H27NO3S — CID 92757013

IUPACethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2CCCC2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H27NO3S/c1-3-23-19(22)17-14-9-8-12(2)10-15(14)24-18(17)20-16(21)11-13-6-4-5-7-13/h12-13H,3-11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyFFBAQDCZSMUCGV-GFCCVEGCSA-N
MW349.50 g/mol
LogP4.57
Rot. Bonds5

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

ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92757013) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92757013
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Nameethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2CCCC2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H27NO3S/c1-3-23-19(22)17-14-9-8-12(2)10-15(14)24-18(17)20-16(21)11-13-6-4-5-7-13/h12-13H,3-11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyFFBAQDCZSMUCGV-GFCCVEGCSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
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 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 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5054506
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92757013) is ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC2CCCC2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FFBAQDCZSMUCGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-23-19(22)17-14-9-8-12(2)10-15(14)24-18(17)20-16(21)11-13-6-4-5-7-13/h12-13H,3-11H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92757013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).