ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate

C19H21N2O3S+ — CID 4103706

IUPACethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate
SMILESCCOC(=O)c1sc2[nH+]c3c(c(-c4ccc(C)o4)c2c1N)CCCC3
InChIInChI=1S/C19H20N2O3S/c1-3-23-19(22)17-16(20)15-14(13-9-8-10(2)24-13)11-6-4-5-7-12(11)21-18(15)25-17/h8-9H,3-7,20H2,1-2H3/p+1
InChIKeyLEJYCSZKQZGTDD-UHFFFAOYSA-O
MW357.46 g/mol
LogP3.92
Rot. Bonds3

About ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate

ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate (PubChem CID 4103706) has the molecular formula C19H21N2O3S+ and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate
PubChem CID4103706
Molecular FormulaC19H21N2O3S+
Molecular Weight357.46 g/mol
Exact Mass357.13
IUPAC Nameethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate
SMILESCCOC(=O)c1sc2[nH+]c3c(c(-c4ccc(C)o4)c2c1N)CCCC3
InChIInChI=1S/C19H20N2O3S/c1-3-23-19(22)17-16(20)15-14(13-9-8-10(2)24-13)11-6-4-5-7-12(11)21-18(15)25-17/h8-9H,3-7,20H2,1-2H3/p+1
InChIKeyLEJYCSZKQZGTDD-UHFFFAOYSA-O
XLogP3.92
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate with MolForge

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Related Compounds

ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1069989
methyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 827712
benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 5167661
ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4744821
[3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(2,4,5-trimethylphenyl)methanone
CID 5136586
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4753619
ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1390732
ethyl 1-amino-5-propyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 914223
butyl 3-amino-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 4521595
ethyl 1-amino-5-(3,5-dimethylpyrazol-1-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 51039335
ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
CID 1049198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate (CID 4103706) is ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate is CCOC(=O)c1sc2[nH+]c3c(c(-c4ccc(C)o4)c2c1N)CCCC3.
What is the InChIKey of ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate?
The InChIKey is LEJYCSZKQZGTDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O3S/c1-3-23-19(22)17-16(20)15-14(13-9-8-10(2)24-13)11-6-4-5-7-12(11)21-18(15)25-17/h8-9H,3-7,20H2,1-2H3/p+1.
What are the key properties of ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate?
ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate is sourced from PubChem (CID 4103706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).