3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene

C12H5N3O6S3 — CID 139212119

IUPAC3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene
SMILESO=[N+]([O-])c1csc(-c2sc(-c3sccc3[N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H5N3O6S3/c16-13(17)6-3-9(23-5-6)12-8(15(20)21)4-10(24-12)11-7(14(18)19)1-2-22-11/h1-5H
InChIKeyDRYTYIPJEFHCIG-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.93
Rot. Bonds5

About 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene

3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene (PubChem CID 139212119) has the molecular formula C12H5N3O6S3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene
PubChem CID139212119
Molecular FormulaC12H5N3O6S3
Molecular Weight383.39 g/mol
Exact Mass382.93
IUPAC Name3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene
SMILESO=[N+]([O-])c1csc(-c2sc(-c3sccc3[N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H5N3O6S3/c16-13(17)6-3-9(23-5-6)12-8(15(20)21)4-10(24-12)11-7(14(18)19)1-2-22-11/h1-5H
InChIKeyDRYTYIPJEFHCIG-UHFFFAOYSA-N
XLogP4.93
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Nitro-2-thienyl)-5-(2-thienyl)thiophene
CID 454750
2-Nitrothieno[3,2-b]thiophene
CID 59015268
5-Nitro-2,2'-bithiophene
CID 12515477
3-Nitro-2,2'-bithiophene
CID 12515491
5-(Methylthio)-5'-nitro-2,2'-bithiophene
CID 10355118
3'-Nitro-5-methyl-2,2'-bithiophene
CID 12515486
5'-Nitro-5-methyl-2,2'-bithiophene
CID 12515487
3-[2-(4-Nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene
CID 71360551
Dithiophen-2-ylmethyl-(4-nitrophenyl)diazene
CID 90915578
Bis-(5-nitro-2-thienyl)methane
CID 129809557
2-nitro-5-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]thiophene
CID 9993904
3-Iodo-5-nitro-2-thiophen-2-ylthiophene
CID 10854406

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene?
The IUPAC name of 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene (CID 139212119) is 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene.
What is the SMILES notation for 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene?
The canonical SMILES for 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene is O=[N+]([O-])c1csc(-c2sc(-c3sccc3[N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene?
The InChIKey is DRYTYIPJEFHCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N3O6S3/c16-13(17)6-3-9(23-5-6)12-8(15(20)21)4-10(24-12)11-7(14(18)19)1-2-22-11/h1-5H.
What are the key properties of 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene?
3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene has a molecular weight of 383.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(3-nitrothiophen-2-yl)-2-(4-nitrothiophen-2-yl)thiophene is sourced from PubChem (CID 139212119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).