2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol

C18H10N2O2S2 — CID 101437458

IUPAC2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol
SMILESNc1cc(C#Cc2ccc(C#CS)c([N+](=O)[O-])c2)ccc1C#CS
InChIInChI=1S/C18H10N2O2S2/c19-17-11-13(3-5-15(17)7-9-23)1-2-14-4-6-16(8-10-24)18(12-14)20(21)22/h3-6,11-12,23-24H,19H2
InChIKeyBKUIKIVALBKZLQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.05
Rot. Bonds1

About 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol

2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol (PubChem CID 101437458) has the molecular formula C18H10N2O2S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol.

Molecular Properties

Compound Name2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol
PubChem CID101437458
Molecular FormulaC18H10N2O2S2
Molecular Weight350.42 g/mol
Exact Mass350.02
IUPAC Name2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol
SMILESNc1cc(C#Cc2ccc(C#CS)c([N+](=O)[O-])c2)ccc1C#CS
InChIInChI=1S/C18H10N2O2S2/c19-17-11-13(3-5-15(17)7-9-23)1-2-14-4-6-16(8-10-24)18(12-14)20(21)22/h3-6,11-12,23-24H,19H2
InChIKeyBKUIKIVALBKZLQ-UHFFFAOYSA-N
XLogP3.05
TPSA69.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
CID 101134374
3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol
CID 102484184
[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101355620
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730
[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
CID 70792163
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
CID 139639931
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol?
The IUPAC name of 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol (CID 101437458) is 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol.
What is the SMILES notation for 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol?
The canonical SMILES for 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol is Nc1cc(C#Cc2ccc(C#CS)c([N+](=O)[O-])c2)ccc1C#CS.
What is the InChIKey of 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol?
The InChIKey is BKUIKIVALBKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O2S2/c19-17-11-13(3-5-15(17)7-9-23)1-2-14-4-6-16(8-10-24)18(12-14)20(21)22/h3-6,11-12,23-24H,19H2.
What are the key properties of 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol?
2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol has a molecular weight of 350.42 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol is sourced from PubChem (CID 101437458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).