2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene

C16H13NO4S — CID 135008143

IUPAC2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene
SMILESCOc1ccc(-c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC
InChIInChI=1S/C16H13NO4S/c1-20-13-5-3-10(8-14(13)21-2)16-9-11-7-12(17(18)19)4-6-15(11)22-16/h3-9H,1-2H3
InChIKeyNMRRCVADSJEVIJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP4.49
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene

2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene (PubChem CID 135008143) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene
PubChem CID135008143
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene
SMILESCOc1ccc(-c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC
InChIInChI=1S/C16H13NO4S/c1-20-13-5-3-10(8-14(13)21-2)16-9-11-7-12(17(18)19)4-6-15(11)22-16/h3-9H,1-2H3
InChIKeyNMRRCVADSJEVIJ-UHFFFAOYSA-N
XLogP4.49
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene (CID 135008143) is 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene is COc1ccc(-c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene?
The InChIKey is NMRRCVADSJEVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-20-13-5-3-10(8-14(13)21-2)16-9-11-7-12(17(18)19)4-6-15(11)22-16/h3-9H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene?
2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene has a molecular weight of 315.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene is sourced from PubChem (CID 135008143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).