1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine

C22H25N5S — CID 165149755

IUPAC1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine
SMILESC=C(C)N(CC)Cc1nc2c(N)nc3cc(-c4cccs4)ccc3c2n1CC
InChIInChI=1S/C22H25N5S/c1-5-26(14(3)4)13-19-25-20-21(27(19)6-2)16-10-9-15(18-8-7-11-28-18)12-17(16)24-22(20)23/h7-12H,3,5-6,13H2,1-2,4H3,(H2,23,24)
InChIKeyAGUUBIKVNZNMLI-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.27
Rot. Bonds6

About 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine

1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine (PubChem CID 165149755) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine
PubChem CID165149755
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine
SMILESC=C(C)N(CC)Cc1nc2c(N)nc3cc(-c4cccs4)ccc3c2n1CC
InChIInChI=1S/C22H25N5S/c1-5-26(14(3)4)13-19-25-20-21(27(19)6-2)16-10-9-15(18-8-7-11-28-18)12-17(16)24-22(20)23/h7-12H,3,5-6,13H2,1-2,4H3,(H2,23,24)
InChIKeyAGUUBIKVNZNMLI-UHFFFAOYSA-N
XLogP5.27
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine (CID 165149755) is 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine is C=C(C)N(CC)Cc1nc2c(N)nc3cc(-c4cccs4)ccc3c2n1CC.
What is the InChIKey of 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine?
The InChIKey is AGUUBIKVNZNMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-5-26(14(3)4)13-19-25-20-21(27(19)6-2)16-10-9-15(18-8-7-11-28-18)12-17(16)24-22(20)23/h7-12H,3,5-6,13H2,1-2,4H3,(H2,23,24).
What are the key properties of 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine?
1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine has a molecular weight of 391.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[ethyl(prop-1-en-2-yl)amino]methyl]-7-thiophen-2-ylimidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 165149755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).