methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate

C19H16N2O2S — CID 110435280

IUPACmethyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2c3c(nc4ccccc24)CSC3)cc1
InChIInChI=1S/C19H16N2O2S/c1-23-19(22)12-6-8-13(9-7-12)20-18-14-4-2-3-5-16(14)21-17-11-24-10-15(17)18/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyYUWQNUPXUJSLCB-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.51
Rot. Bonds3

About methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate

methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate (PubChem CID 110435280) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate
PubChem CID110435280
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Namemethyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2c3c(nc4ccccc24)CSC3)cc1
InChIInChI=1S/C19H16N2O2S/c1-23-19(22)12-6-8-13(9-7-12)20-18-14-4-2-3-5-16(14)21-17-11-24-10-15(17)18/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyYUWQNUPXUJSLCB-UHFFFAOYSA-N
XLogP4.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-1,3-dihydrothieno[3,4-b]quinolin-9-amine
CID 110435268
methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate
CID 59002401
methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778871
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
N-(2-propoxyphenyl)-1,3-dihydrothieno[3,4-b]quinolin-9-amine
CID 110435291
methyl 4-(1,2,3,4-tetrahydroacridine-9-carbonylamino)benzoate
CID 9247815
methyl 4-[[3-(morpholine-4-carbonyl)quinolin-4-yl]amino]benzoate
CID 53001664
2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
CID 91963954
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate?
The IUPAC name of methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate (CID 110435280) is methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate.
What is the SMILES notation for methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate?
The canonical SMILES for methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate is COC(=O)c1ccc(Nc2c3c(nc4ccccc24)CSC3)cc1.
What is the InChIKey of methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate?
The InChIKey is YUWQNUPXUJSLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-23-19(22)12-6-8-13(9-7-12)20-18-14-4-2-3-5-16(14)21-17-11-24-10-15(17)18/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate?
methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate has a molecular weight of 336.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate is sourced from PubChem (CID 110435280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).