ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H30ClNO5S — CID 5227256

IUPACethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2c1CCC(C)C2
InChIInChI=1S/C26H30ClNO5S/c1-3-32-24(30)22-19-11-6-16(2)14-20(19)34-23(22)28-21(29)15-33-25(31)26(12-4-5-13-26)17-7-9-18(27)10-8-17/h7-10,16H,3-6,11-15H2,1-2H3,(H,28,29)
InChIKeyHNUGMUOLKFEDBN-UHFFFAOYSA-N
MW504.05 g/mol
LogP5.70
Rot. Bonds7

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

ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5227256) has the molecular formula C26H30ClNO5S and a molecular weight of 504.05 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5227256
Molecular FormulaC26H30ClNO5S
Molecular Weight504.05 g/mol
Exact Mass503.15
IUPAC Nameethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2c1CCC(C)C2
InChIInChI=1S/C26H30ClNO5S/c1-3-32-24(30)22-19-11-6-16(2)14-20(19)34-23(22)28-21(29)15-33-25(31)26(12-4-5-13-26)17-7-9-18(27)10-8-17/h7-10,16H,3-6,11-15H2,1-2H3,(H,28,29)
InChIKeyHNUGMUOLKFEDBN-UHFFFAOYSA-N
XLogP5.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]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 (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088
ethyl 2-[[2-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6018427
ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2459747
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23821934
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
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)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5227256) is ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HNUGMUOLKFEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5S/c1-3-32-24(30)22-19-11-6-16(2)14-20(19)34-23(22)28-21(29)15-33-25(31)26(12-4-5-13-26)17-7-9-18(27)10-8-17/h7-10,16H,3-6,11-15H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 504.05 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5227256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).