5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid

C23H28N2O5S — CID 17377333

IUPAC5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCCC1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2cccc(OC)c2)C1
InChIInChI=1S/C23H28N2O5S/c1-3-14-10-11-17-18(12-14)31-23(25-19(26)8-5-9-20(27)28)21(17)22(29)24-15-6-4-7-16(13-15)30-2/h4,6-7,13-14H,3,5,8-12H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyDEEOVNPDQYMCIE-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.72
Rot. Bonds9

About 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid

5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 17377333) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID17377333
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCCC1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2cccc(OC)c2)C1
InChIInChI=1S/C23H28N2O5S/c1-3-14-10-11-17-18(12-14)31-23(25-19(26)8-5-9-20(27)28)21(17)22(29)24-15-6-4-7-16(13-15)30-2/h4,6-7,13-14H,3,5,8-12H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyDEEOVNPDQYMCIE-UHFFFAOYSA-N
XLogP4.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377002
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116
(6S)-6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1291272
6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932044
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
methyl 2-(4-chlorobutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4303845
4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362
4-[[6-ethyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377532
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40567155
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018

Frequently Asked Questions

What is the IUPAC name of 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (CID 17377333) is 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is CCC1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2cccc(OC)c2)C1.
What is the InChIKey of 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is DEEOVNPDQYMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-14-10-11-17-18(12-14)31-23(25-19(26)8-5-9-20(27)28)21(17)22(29)24-15-6-4-7-16(13-15)30-2/h4,6-7,13-14H,3,5,8-12H2,1-2H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 444.55 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 17377333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).