ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C21H24N2O4S — CID 2080464

IUPACethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C
InChIInChI=1S/C21H24N2O4S/c1-4-27-21(26)18-13(2)19(14(3)24)28-20(18)22-17(25)12-23-11-7-9-15-8-5-6-10-16(15)23/h5-6,8,10H,4,7,9,11-12H2,1-3H3,(H,22,25)
InChIKeyHNLIJANHQOHCPR-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.83
Rot. Bonds6

About ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2080464) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2080464
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C
InChIInChI=1S/C21H24N2O4S/c1-4-27-21(26)18-13(2)19(14(3)24)28-20(18)22-17(25)12-23-11-7-9-15-8-5-6-10-16(15)23/h5-6,8,10H,4,7,9,11-12H2,1-3H3,(H,22,25)
InChIKeyHNLIJANHQOHCPR-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2080464) is ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is HNLIJANHQOHCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-27-21(26)18-13(2)19(14(3)24)28-20(18)22-17(25)12-23-11-7-9-15-8-5-6-10-16(15)23/h5-6,8,10H,4,7,9,11-12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2080464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).