ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H28N2O4S — CID 46302476

IUPACethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)cc(C)c3cccc(C)c32)sc2c1CCC(C)C2
InChIInChI=1S/C25H28N2O4S/c1-5-31-25(30)22-18-10-9-14(2)11-19(18)32-24(22)26-20(28)13-27-21(29)12-16(4)17-8-6-7-15(3)23(17)27/h6-8,12,14H,5,9-11,13H2,1-4H3,(H,26,28)
InChIKeyXOLBUZJFLVNDHB-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.62
Rot. Bonds5

About ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46302476) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46302476
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Nameethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)cc(C)c3cccc(C)c32)sc2c1CCC(C)C2
InChIInChI=1S/C25H28N2O4S/c1-5-31-25(30)22-18-10-9-14(2)11-19(18)32-24(22)26-20(28)13-27-21(29)12-16(4)17-8-6-7-15(3)23(17)27/h6-8,12,14H,5,9-11,13H2,1-4H3,(H,26,28)
InChIKeyXOLBUZJFLVNDHB-UHFFFAOYSA-N
XLogP4.62
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17321909
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6S)-6-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2139622
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636617
ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6550724
ethyl (6R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132581
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5054506
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46302476) is ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(=O)cc(C)c3cccc(C)c32)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XOLBUZJFLVNDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-5-31-25(30)22-18-10-9-14(2)11-19(18)32-24(22)26-20(28)13-27-21(29)12-16(4)17-8-6-7-15(3)23(17)27/h6-8,12,14H,5,9-11,13H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46302476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).