N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C32H26N4O4S2 — CID 126599621

IUPACN-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCCc1ccco1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5ccco5)cnc34)cccc2c1
InChIInChI=1S/C32H26N4O4S2/c37-31(33-13-11-25-7-3-15-39-25)23-17-21-5-1-9-27(29(21)35-19-23)41-42-28-10-2-6-22-18-24(20-36-30(22)28)32(38)34-14-12-26-8-4-16-40-26/h1-10,15-20H,11-14H2,(H,33,37)(H,34,38)
InChIKeyZDHYTMBLBWAKCL-UHFFFAOYSA-N
MW594.72 g/mol
LogP6.71
Rot. Bonds11

About N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 126599621) has the molecular formula C32H26N4O4S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
PubChem CID126599621
Molecular FormulaC32H26N4O4S2
Molecular Weight594.72 g/mol
Exact Mass594.14
IUPAC NameN-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCCc1ccco1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5ccco5)cnc34)cccc2c1
InChIInChI=1S/C32H26N4O4S2/c37-31(33-13-11-25-7-3-15-39-25)23-17-21-5-1-9-27(29(21)35-19-23)41-42-28-10-2-6-22-18-24(20-36-30(22)28)32(38)34-14-12-26-8-4-16-40-26/h1-10,15-20H,11-14H2,(H,33,37)(H,34,38)
InChIKeyZDHYTMBLBWAKCL-UHFFFAOYSA-N
XLogP6.71
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 126599621) is N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is O=C(NCCc1ccco1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5ccco5)cnc34)cccc2c1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is ZDHYTMBLBWAKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4S2/c37-31(33-13-11-25-7-3-15-39-25)23-17-21-5-1-9-27(29(21)35-19-23)41-42-28-10-2-6-22-18-24(20-36-30(22)28)32(38)34-14-12-26-8-4-16-40-26/h1-10,15-20H,11-14H2,(H,33,37)(H,34,38).
What are the key properties of N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-8-[[3-[2-(furan-2-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 126599621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).