[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C21H18ClNO3S — CID 2390966

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClNO3S/c22-19-11-10-18(27-19)17(24)12-26-21(25)20-13-6-2-1-3-8-15(13)23-16-9-5-4-7-14(16)20/h4-5,7,9-11H,1-3,6,8,12H2
InChIKeyIRXJFBXXGUEMEU-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.26
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 2390966) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID2390966
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClNO3S/c22-19-11-10-18(27-19)17(24)12-26-21(25)20-13-6-2-1-3-8-15(13)23-16-9-5-4-7-14(16)20/h4-5,7,9-11H,1-3,6,8,12H2
InChIKeyIRXJFBXXGUEMEU-UHFFFAOYSA-N
XLogP5.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 2390966) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is IRXJFBXXGUEMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c22-19-11-10-18(27-19)17(24)12-26-21(25)20-13-6-2-1-3-8-15(13)23-16-9-5-4-7-14(16)20/h4-5,7,9-11H,1-3,6,8,12H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 399.90 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 2390966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).