3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid

C26H25N3O5S — CID 118658048

IUPAC3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CC(N)C(=O)O)cccc4n3)c(C)c12
InChIInChI=1S/C26H25N3O5S/c1-13-22-16(12-34-3)7-8-17(14(2)30)24(22)35-23(13)25(31)29-21-10-9-18-15(11-19(27)26(32)33)5-4-6-20(18)28-21/h4-10,19H,11-12,27H2,1-3H3,(H,32,33)(H,28,29,31)
InChIKeyWLIZQVREOKMRMU-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.31
Rot. Bonds8

About 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid

3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid (PubChem CID 118658048) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid
PubChem CID118658048
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CC(N)C(=O)O)cccc4n3)c(C)c12
InChIInChI=1S/C26H25N3O5S/c1-13-22-16(12-34-3)7-8-17(14(2)30)24(22)35-23(13)25(31)29-21-10-9-18-15(11-19(27)26(32)33)5-4-6-20(18)28-21/h4-10,19H,11-12,27H2,1-3H3,(H,32,33)(H,28,29,31)
InChIKeyWLIZQVREOKMRMU-UHFFFAOYSA-N
XLogP4.31
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid with MolForge

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Related Compounds

[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate
CID 118658050
7-acetyl-4-ethyl-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118689145
7-acetyl-4-(hydroxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118658632
7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658349
4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
CID 118658261
7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658610
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118658005
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane
CID 159345316
7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid
CID 140698554
(2R)-2-amino-3-(2-aminoquinolin-5-yl)propanoic acid
CID 177277795
2-amino-3-[2-chloro-6-(methoxymethyl)phenyl]propanoic acid
CID 117361170
2-amino-3-pyren-1-ylpropanoic acid
CID 53462380

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid?
The IUPAC name of 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid (CID 118658048) is 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid.
What is the SMILES notation for 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid?
The canonical SMILES for 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CC(N)C(=O)O)cccc4n3)c(C)c12.
What is the InChIKey of 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid?
The InChIKey is WLIZQVREOKMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-13-22-16(12-34-3)7-8-17(14(2)30)24(22)35-23(13)25(31)29-21-10-9-18-15(11-19(27)26(32)33)5-4-6-20(18)28-21/h4-10,19H,11-12,27H2,1-3H3,(H,32,33)(H,28,29,31).
What are the key properties of 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid?
3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid has a molecular weight of 491.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]-2-aminopropanoic acid is sourced from PubChem (CID 118658048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).