N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C30H22N4O2S4 — CID 126599632

IUPACN-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5cccs5)cnc34)cccc2c1
InChIInChI=1S/C30H22N4O2S4/c35-29(33-17-23-7-3-11-37-23)21-13-19-5-1-9-25(27(19)31-15-21)39-40-26-10-2-6-20-14-22(16-32-28(20)26)30(36)34-18-24-8-4-12-38-24/h1-16H,17-18H2,(H,33,35)(H,34,36)
InChIKeyAEWRJZQAZXRVBK-UHFFFAOYSA-N
MW598.80 g/mol
LogP7.57
Rot. Bonds9

About N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 126599632) has the molecular formula C30H22N4O2S4 and a molecular weight of 598.80 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
PubChem CID126599632
Molecular FormulaC30H22N4O2S4
Molecular Weight598.80 g/mol
Exact Mass598.06
IUPAC NameN-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5cccs5)cnc34)cccc2c1
InChIInChI=1S/C30H22N4O2S4/c35-29(33-17-23-7-3-11-37-23)21-13-19-5-1-9-25(27(19)31-15-21)39-40-26-10-2-6-20-14-22(16-32-28(20)26)30(36)34-18-24-8-4-12-38-24/h1-16H,17-18H2,(H,33,35)(H,34,36)
InChIKeyAEWRJZQAZXRVBK-UHFFFAOYSA-N
XLogP7.57
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.80
LogP ≤ 57.57
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-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 126599632) is N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is O=C(NCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5cccs5)cnc34)cccc2c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is AEWRJZQAZXRVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2S4/c35-29(33-17-23-7-3-11-37-23)21-13-19-5-1-9-25(27(19)31-15-21)39-40-26-10-2-6-20-14-22(16-32-28(20)26)30(36)34-18-24-8-4-12-38-24/h1-16H,17-18H2,(H,33,35)(H,34,36).
What are the key properties of N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 598.80 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-8-[[3-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 126599632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).