2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine

C20H27ClN2S — CID 29290

IUPAC2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2
InChIInChI=1S/C20H27ClN2S/c1-3-23(4-2)12-13-24-20-16-8-6-5-7-9-18(16)22-19-11-10-15(21)14-17(19)20/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyWVCJXVUCVOAKGK-UHFFFAOYSA-N
MW362.97 g/mol
LogP5.59
Rot. Bonds6

About 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine

2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine (PubChem CID 29290) has the molecular formula C20H27ClN2S and a molecular weight of 362.97 g/mol. Its IUPAC name is 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine
PubChem CID29290
Molecular FormulaC20H27ClN2S
Molecular Weight362.97 g/mol
Exact Mass362.16
IUPAC Name2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2
InChIInChI=1S/C20H27ClN2S/c1-3-23(4-2)12-13-24-20-16-8-6-5-7-9-18(16)22-19-11-10-15(21)14-17(19)20/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyWVCJXVUCVOAKGK-UHFFFAOYSA-N
XLogP5.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.97
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine (CID 29290) is 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine is CCN(CC)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2.
What is the InChIKey of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine?
The InChIKey is WVCJXVUCVOAKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2S/c1-3-23(4-2)12-13-24-20-16-8-6-5-7-9-18(16)22-19-11-10-15(21)14-17(19)20/h10-11,14H,3-9,12-13H2,1-2H3.
What are the key properties of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine?
2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine has a molecular weight of 362.97 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 29290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).