ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H32N2O5S — CID 2966951

IUPACethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C(=O)NC3CCCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C26H32N2O5S/c1-2-32-26(31)23-20-10-6-7-11-21(20)34-25(23)28-22(29)16-33-19-14-12-17(13-15-19)24(30)27-18-8-4-3-5-9-18/h12-15,18H,2-11,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyGCPQRZQAAZEBJZ-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.88
Rot. Bonds8

About ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2966951) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2966951
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Nameethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C(=O)NC3CCCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C26H32N2O5S/c1-2-32-26(31)23-20-10-6-7-11-21(20)34-25(23)28-22(29)16-33-19-14-12-17(13-15-19)24(30)27-18-8-4-3-5-9-18/h12-15,18H,2-11,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyGCPQRZQAAZEBJZ-UHFFFAOYSA-N
XLogP4.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4019962
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3399169
methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
N-cyclohexyl-4-[[2-(4-ethylphenoxy)acetyl]amino]benzamide
CID 28587696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2966951) is ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(C(=O)NC3CCCCC3)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GCPQRZQAAZEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-2-32-26(31)23-20-10-6-7-11-21(20)34-25(23)28-22(29)16-33-19-14-12-17(13-15-19)24(30)27-18-8-4-3-5-9-18/h12-15,18H,2-11,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2966951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).