2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene

C17H11NO2S2 — CID 142723406

IUPAC2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1c(Cc2cc3ccccc3s2)sc2ccccc12
InChIInChI=1S/C17H11NO2S2/c19-18(20)17-13-6-2-4-8-15(13)22-16(17)10-12-9-11-5-1-3-7-14(11)21-12/h1-9H,10H2
InChIKeyZRVCDOCPLZJVBP-UHFFFAOYSA-N
MW325.41 g/mol
LogP5.61
Rot. Bonds3

About 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene

2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene (PubChem CID 142723406) has the molecular formula C17H11NO2S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene.

Molecular Properties

Compound Name2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene
PubChem CID142723406
Molecular FormulaC17H11NO2S2
Molecular Weight325.41 g/mol
Exact Mass325.02
IUPAC Name2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1c(Cc2cc3ccccc3s2)sc2ccccc12
InChIInChI=1S/C17H11NO2S2/c19-18(20)17-13-6-2-4-8-15(13)22-16(17)10-12-9-11-5-1-3-7-14(11)21-12/h1-9H,10H2
InChIKeyZRVCDOCPLZJVBP-UHFFFAOYSA-N
XLogP5.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
2-(fluoromethyl)-1-benzothiophene
CID 119085404
3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
CID 142727141
2-[(5-methylthiophen-2-yl)methyl]-1-benzothiophene
CID 23543361
2-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
CID 142727152
1-benzothiophen-2-ylmethanamine;hydroiodide
CID 175928794
2-butyl-1-benzothiophene
CID 70061043
2-(2-nitrophenyl)-1-benzothiophene
CID 14912770
2-[(3-bromophenyl)methyl]-1-benzothiophene
CID 67069102
2-(ethylsulfonylmethyl)-1-benzothiophene
CID 117172797
4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one
CID 87056665

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene?
The IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene (CID 142723406) is 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene.
What is the SMILES notation for 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene?
The canonical SMILES for 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene is O=[N+]([O-])c1c(Cc2cc3ccccc3s2)sc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene?
The InChIKey is ZRVCDOCPLZJVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S2/c19-18(20)17-13-6-2-4-8-15(13)22-16(17)10-12-9-11-5-1-3-7-14(11)21-12/h1-9H,10H2.
What are the key properties of 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene?
2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene has a molecular weight of 325.41 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene is sourced from PubChem (CID 142723406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).