(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C23H20N2O3S — CID 7277016

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C23H20N2O3S/c26-23(28-14-15-13-27-22(24-15)20-11-6-12-29-20)21-16-7-2-1-3-9-18(16)25-19-10-5-4-8-17(19)21/h4-6,8,10-13H,1-3,7,9,14H2
InChIKeyPVPPHVUINNQSCT-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.58
Rot. Bonds4

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 7277016) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID7277016
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C23H20N2O3S/c26-23(28-14-15-13-27-22(24-15)20-11-6-12-29-20)21-16-7-2-1-3-9-18(16)25-19-10-5-4-8-17(19)21/h4-6,8,10-13H,1-3,7,9,14H2
InChIKeyPVPPHVUINNQSCT-UHFFFAOYSA-N
XLogP5.58
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23851285
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
(2-fluorophenyl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277092
(5-methyl-1,2-oxazol-3-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8943905
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1H-indazole-3-carboxylate
CID 7372530
(4-methoxyphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16578464
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
CID 7669328
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-naphthalen-1-ylacetate
CID 7782747
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888360
(4-propan-2-ylphenyl)methyl 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889985
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2585220
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 7720920

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 7277016) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(OCc1coc(-c2cccs2)n1)c1c2c(nc3ccccc13)CCCCC2.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is PVPPHVUINNQSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-23(28-14-15-13-27-22(24-15)20-11-6-12-29-20)21-16-7-2-1-3-9-18(16)25-19-10-5-4-8-17(19)21/h4-6,8,10-13H,1-3,7,9,14H2.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 7277016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).