4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C21H18N4O3S — CID 137303846

IUPAC4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc4c(cc3c2N)CCCC4)cc1
InChIInChI=1S/C21H18N4O3S/c1-11-6-8-13(9-7-11)25-17(21(27)28-24-25)18(26)19-16(22)14-10-12-4-2-3-5-15(12)23-20(14)29-19/h6-10H,2-5H2,1H3,(H2-,22,24,26,27)
InChIKeyUCWFYELOCQJIDF-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.64
Rot. Bonds3

About 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 137303846) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID137303846
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc4c(cc3c2N)CCCC4)cc1
InChIInChI=1S/C21H18N4O3S/c1-11-6-8-13(9-7-11)25-17(21(27)28-24-25)18(26)19-16(22)14-10-12-4-2-3-5-15(12)23-20(14)29-19/h6-10H,2-5H2,1H3,(H2-,22,24,26,27)
InChIKeyUCWFYELOCQJIDF-UHFFFAOYSA-N
XLogP2.64
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296647
4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137258993
4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296465
4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413
4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303868
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1023419
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 839017
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259000
(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraen-5-yl)-pyridin-4-ylmethanone
CID 171133135
(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3-bromophenyl)methanone
CID 23823851
(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
CID 1333149
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53294962

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 137303846) is 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc4c(cc3c2N)CCCC4)cc1.
What is the InChIKey of 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is UCWFYELOCQJIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-11-6-8-13(9-7-11)25-17(21(27)28-24-25)18(26)19-16(22)14-10-12-4-2-3-5-15(12)23-20(14)29-19/h6-10H,2-5H2,1H3,(H2-,22,24,26,27).
What are the key properties of 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 406.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137303846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).