[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate

C19H15NO4S2 — CID 1490453

IUPAC[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate
SMILESCc1ccc(Sc2ccc(COC(=O)c3cccs3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15NO4S2/c1-13-4-7-15(8-5-13)26-17-9-6-14(11-16(17)20(22)23)12-24-19(21)18-3-2-10-25-18/h2-11H,12H2,1H3
InChIKeyXNHSOPFGWZTOIT-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.47
Rot. Bonds6

About [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate

[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate (PubChem CID 1490453) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate
PubChem CID1490453
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate
SMILESCc1ccc(Sc2ccc(COC(=O)c3cccs3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15NO4S2/c1-13-4-7-15(8-5-13)26-17-9-6-14(11-16(17)20(22)23)12-24-19(21)18-3-2-10-25-18/h2-11H,12H2,1H3
InChIKeyXNHSOPFGWZTOIT-UHFFFAOYSA-N
XLogP5.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate?
The IUPAC name of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate (CID 1490453) is [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate?
The canonical SMILES for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate is Cc1ccc(Sc2ccc(COC(=O)c3cccs3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate?
The InChIKey is XNHSOPFGWZTOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S2/c1-13-4-7-15(8-5-13)26-17-9-6-14(11-16(17)20(22)23)12-24-19(21)18-3-2-10-25-18/h2-11H,12H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate?
[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 1490453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).