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

C22H26N2O5S — CID 17226206

IUPACethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCNC(=O)c2cccc(OC)c2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O5S/c1-3-29-22(27)19-16-9-4-5-10-17(16)30-21(19)24-18(25)11-12-23-20(26)14-7-6-8-15(13-14)28-2/h6-8,13H,3-5,9-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXWSIAKHBKUMXIW-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.57
Rot. Bonds8

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

ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17226206) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17226206
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCNC(=O)c2cccc(OC)c2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O5S/c1-3-29-22(27)19-16-9-4-5-10-17(16)30-21(19)24-18(25)11-12-23-20(26)14-7-6-8-15(13-14)28-2/h6-8,13H,3-5,9-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXWSIAKHBKUMXIW-UHFFFAOYSA-N
XLogP3.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 2-[[2-[[4-butyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3320817
ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4611107
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17226273
ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19221778
ethyl 2-[[2-[3-[(4-chlorobenzoyl)amino]propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 30664745
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134627

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17226206) is ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCNC(=O)c2cccc(OC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XWSIAKHBKUMXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-29-22(27)19-16-9-4-5-10-17(16)30-21(19)24-18(25)11-12-23-20(26)14-7-6-8-15(13-14)28-2/h6-8,13H,3-5,9-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17226206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).