8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine

C25H22ClN3OS2 — CID 88952729

IUPAC8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine
SMILESC=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3Sc3cccs3)cccc12
InChIInChI=1S/C25H22ClN3OS2/c1-4-11-29(5-2)21-13-17(3)28-25-18(21)8-6-9-22(25)30-16-19-20(26)14-27-15-23(19)32-24-10-7-12-31-24/h4-15H,2,16H2,1,3H3/b11-4-
InChIKeyWYMDZCILBZLTCO-WCIBSUBMSA-N
MW480.06 g/mol
LogP7.87
Rot. Bonds8

About 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine

8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine (PubChem CID 88952729) has the molecular formula C25H22ClN3OS2 and a molecular weight of 480.06 g/mol. Its IUPAC name is 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine.

Molecular Properties

Compound Name8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine
PubChem CID88952729
Molecular FormulaC25H22ClN3OS2
Molecular Weight480.06 g/mol
Exact Mass479.09
IUPAC Name8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine
SMILESC=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3Sc3cccs3)cccc12
InChIInChI=1S/C25H22ClN3OS2/c1-4-11-29(5-2)21-13-17(3)28-25-18(21)8-6-9-22(25)30-16-19-20(26)14-27-15-23(19)32-24-10-7-12-31-24/h4-15H,2,16H2,1,3H3/b11-4-
InChIKeyWYMDZCILBZLTCO-WCIBSUBMSA-N
XLogP7.87
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
The IUPAC name of 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine (CID 88952729) is 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine.
What is the SMILES notation for 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
The canonical SMILES for 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine is C=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3Sc3cccs3)cccc12.
What is the InChIKey of 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
The InChIKey is WYMDZCILBZLTCO-WCIBSUBMSA-N. The full InChI is InChI=1S/C25H22ClN3OS2/c1-4-11-29(5-2)21-13-17(3)28-25-18(21)8-6-9-22(25)30-16-19-20(26)14-27-15-23(19)32-24-10-7-12-31-24/h4-15H,2,16H2,1,3H3/b11-4-.
What are the key properties of 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine has a molecular weight of 480.06 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine is sourced from PubChem (CID 88952729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).