2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline

C26H28N2O4S2 — CID 101498659

IUPAC2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline
SMILESCOc1ccc2nc(CSCCSCc3ccc4c(OC)c(OC)ccc4n3)ccc2c1OC
InChIInChI=1S/C26H28N2O4S2/c1-29-23-11-9-21-19(25(23)31-3)7-5-17(27-21)15-33-13-14-34-16-18-6-8-20-22(28-18)10-12-24(30-2)26(20)32-4/h5-12H,13-16H2,1-4H3
InChIKeyITYBFLOIIPKJCJ-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.98
Rot. Bonds11

About 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline

2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline (PubChem CID 101498659) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline.

Molecular Properties

Compound Name2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline
PubChem CID101498659
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline
SMILESCOc1ccc2nc(CSCCSCc3ccc4c(OC)c(OC)ccc4n3)ccc2c1OC
InChIInChI=1S/C26H28N2O4S2/c1-29-23-11-9-21-19(25(23)31-3)7-5-17(27-21)15-33-13-14-34-16-18-6-8-20-22(28-18)10-12-24(30-2)26(20)32-4/h5-12H,13-16H2,1-4H3
InChIKeyITYBFLOIIPKJCJ-UHFFFAOYSA-N
XLogP5.98
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5,6-dimethoxyquinoline
CID 146155196
2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 176896429
(5,8-dimethoxyquinolin-2-yl)methanamine
CID 82241956
2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid
CID 24754535
(8-fluoro-5-methoxyquinolin-2-yl)methanamine
CID 102941402
1,2,3-trimethoxy-4-[(Z)-prop-1-enyl]benzene
CID 20839497
1,2,3-trimethoxy-4-[(E)-2-phenylethenyl]benzene
CID 15696375
1,2,3-trimethoxy-4-(2-phenylethenyl)benzene
CID 53422272
methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate
CID 67994824
1-phenyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]methanamine
CID 3287826
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184
5-bromo-2-chloro-6-methoxyquinoline
CID 22139688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline?
The IUPAC name of 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline (CID 101498659) is 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline.
What is the SMILES notation for 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline?
The canonical SMILES for 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline is COc1ccc2nc(CSCCSCc3ccc4c(OC)c(OC)ccc4n3)ccc2c1OC.
What is the InChIKey of 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline?
The InChIKey is ITYBFLOIIPKJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-29-23-11-9-21-19(25(23)31-3)7-5-17(27-21)15-33-13-14-34-16-18-6-8-20-22(28-18)10-12-24(30-2)26(20)32-4/h5-12H,13-16H2,1-4H3.
What are the key properties of 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline?
2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline has a molecular weight of 496.65 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6-dimethoxyquinolin-2-yl)methylsulfanyl]ethylsulfanylmethyl]-5,6-dimethoxyquinoline is sourced from PubChem (CID 101498659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).