N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide

C36H26N4O4S4 — CID 126686652

IUPACN-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide
SMILESO=C(Nc1csc(SSc2scc(NC(=O)c3ccccc3)c2NC(=O)c2ccccc2)c1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H26N4O4S4/c41-31(23-13-5-1-6-14-23)37-27-21-45-35(29(27)39-33(43)25-17-9-3-10-18-25)47-48-36-30(40-34(44)26-19-11-4-12-20-26)28(22-46-36)38-32(42)24-15-7-2-8-16-24/h1-22H,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyLPOQDLCURUPSHK-UHFFFAOYSA-N
MW706.90 g/mol
LogP9.62
Rot. Bonds11

About N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide

N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide (PubChem CID 126686652) has the molecular formula C36H26N4O4S4 and a molecular weight of 706.90 g/mol. Its IUPAC name is N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide.

Molecular Properties

Compound NameN-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide
PubChem CID126686652
Molecular FormulaC36H26N4O4S4
Molecular Weight706.90 g/mol
Exact Mass706.08
IUPAC NameN-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide
SMILESO=C(Nc1csc(SSc2scc(NC(=O)c3ccccc3)c2NC(=O)c2ccccc2)c1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H26N4O4S4/c41-31(23-13-5-1-6-14-23)37-27-21-45-35(29(27)39-33(43)25-17-9-3-10-18-25)47-48-36-30(40-34(44)26-19-11-4-12-20-26)28(22-46-36)38-32(42)24-15-7-2-8-16-24/h1-22H,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyLPOQDLCURUPSHK-UHFFFAOYSA-N
XLogP9.62
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 59.62
H-Bond Donors ≤ 54
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-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide?
The IUPAC name of N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide (CID 126686652) is N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide.
What is the SMILES notation for N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide?
The canonical SMILES for N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide is O=C(Nc1csc(SSc2scc(NC(=O)c3ccccc3)c2NC(=O)c2ccccc2)c1NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide?
The InChIKey is LPOQDLCURUPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O4S4/c41-31(23-13-5-1-6-14-23)37-27-21-45-35(29(27)39-33(43)25-17-9-3-10-18-25)47-48-36-30(40-34(44)26-19-11-4-12-20-26)28(22-46-36)38-32(42)24-15-7-2-8-16-24/h1-22H,(H,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide?
N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide has a molecular weight of 706.90 g/mol, XLogP of 9.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzamido-5-[(3,4-dibenzamidothiophen-2-yl)disulfanyl]thiophen-3-yl]benzamide is sourced from PubChem (CID 126686652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).