methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate

C21H22N4O2S — CID 130289695

IUPACmethyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1cccs1
InChIInChI=1S/C21H22N4O2S/c1-3-4-7-17-24-18-19(25(17)12-14-6-5-10-28-14)15-9-8-13(21(26)27-2)11-16(15)23-20(18)22/h5-6,8-11H,3-4,7,12H2,1-2H3,(H2,22,23)
InChIKeyQCUGJLAVQAKPMS-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.41
Rot. Bonds6

About methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289695) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289695
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Namemethyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1cccs1
InChIInChI=1S/C21H22N4O2S/c1-3-4-7-17-24-18-19(25(17)12-14-6-5-10-28-14)15-9-8-13(21(26)27-2)11-16(15)23-20(18)22/h5-6,8-11H,3-4,7,12H2,1-2H3,(H2,22,23)
InChIKeyQCUGJLAVQAKPMS-UHFFFAOYSA-N
XLogP4.41
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 130289695) is methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1cccs1.
What is the InChIKey of methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is QCUGJLAVQAKPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-4-7-17-24-18-19(25(17)12-14-6-5-10-28-14)15-9-8-13(21(26)27-2)11-16(15)23-20(18)22/h5-6,8-11H,3-4,7,12H2,1-2H3,(H2,22,23).
What are the key properties of methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).