4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline

C44H30N4O2S4 — CID 10700395

IUPAC4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline
SMILESC#CCOc1c(Sc2c(SCCSc3cnc4ccccc4c3Sc3cnc4ccccc4c3OCC#C)cnc3ccccc23)cnc2ccccc12
InChIInChI=1S/C44H30N4O2S4/c1-3-21-49-41-29-13-5-9-17-33(29)45-25-37(41)53-43-31-15-7-11-19-35(31)47-27-39(43)51-23-24-52-40-28-48-36-20-12-8-16-32(36)44(40)54-38-26-46-34-18-10-6-14-30(34)42(38)50-22-4-2/h1-2,5-20,25-28H,21-24H2
InChIKeyYBBSFDCYCJEIFV-UHFFFAOYSA-N
MW775.02 g/mol
LogP11.09
Rot. Bonds13

About 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline

4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline (PubChem CID 10700395) has the molecular formula C44H30N4O2S4 and a molecular weight of 775.02 g/mol. Its IUPAC name is 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline.

Molecular Properties

Compound Name4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline
PubChem CID10700395
Molecular FormulaC44H30N4O2S4
Molecular Weight775.02 g/mol
Exact Mass774.13
IUPAC Name4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline
SMILESC#CCOc1c(Sc2c(SCCSc3cnc4ccccc4c3Sc3cnc4ccccc4c3OCC#C)cnc3ccccc23)cnc2ccccc12
InChIInChI=1S/C44H30N4O2S4/c1-3-21-49-41-29-13-5-9-17-33(29)45-25-37(41)53-43-31-15-7-11-19-35(31)47-27-39(43)51-23-24-52-40-28-48-36-20-12-8-16-32(36)44(40)54-38-26-46-34-18-10-6-14-30(34)42(38)50-22-4-2/h1-2,5-20,25-28H,21-24H2
InChIKeyYBBSFDCYCJEIFV-UHFFFAOYSA-N
XLogP11.09
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.02
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline
CID 100963298
3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol
CID 15456220
4-methoxy-3-prop-2-ynylsulfanylquinoline
CID 15351571
4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline
CID 100963300
3-(4-methylsulfanylquinolin-3-yl)sulfanyl-4-propan-2-yloxyquinoline
CID 15270562
3-prop-2-ynoxyquinoline
CID 102847055
4-(3-methoxypropylsulfanyl)quinoline-3-carbonitrile
CID 55262081
3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline
CID 102152542
4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol
CID 44562463
4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol
CID 24827632
4-but-3-yn-2-yloxyquinoline-3-carbonitrile
CID 106794946
4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
CID 101180966

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline?
The IUPAC name of 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline (CID 10700395) is 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline.
What is the SMILES notation for 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline?
The canonical SMILES for 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline is C#CCOc1c(Sc2c(SCCSc3cnc4ccccc4c3Sc3cnc4ccccc4c3OCC#C)cnc3ccccc23)cnc2ccccc12.
What is the InChIKey of 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline?
The InChIKey is YBBSFDCYCJEIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O2S4/c1-3-21-49-41-29-13-5-9-17-33(29)45-25-37(41)53-43-31-15-7-11-19-35(31)47-27-39(43)51-23-24-52-40-28-48-36-20-12-8-16-32(36)44(40)54-38-26-46-34-18-10-6-14-30(34)42(38)50-22-4-2/h1-2,5-20,25-28H,21-24H2.
What are the key properties of 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline?
4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline has a molecular weight of 775.02 g/mol, XLogP of 11.09, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline is sourced from PubChem (CID 10700395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).