4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide

C12H15N3O3S2 — CID 2819591

IUPAC4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide
SMILESCC(C)S(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1
InChIInChI=1S/C12H15N3O3S2/c1-8(2)20(17,18)9-7-19-11(12(16)14-13)10(9)15-5-3-4-6-15/h3-8H,13H2,1-2H3,(H,14,16)
InChIKeyOLNINIGAUBHFRQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.32
Rot. Bonds4

About 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide

4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide (PubChem CID 2819591) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide.

Molecular Properties

Compound Name4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide
PubChem CID2819591
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide
SMILESCC(C)S(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1
InChIInChI=1S/C12H15N3O3S2/c1-8(2)20(17,18)9-7-19-11(12(16)14-13)10(9)15-5-3-4-6-15/h3-8H,13H2,1-2H3,(H,14,16)
InChIKeyOLNINIGAUBHFRQ-UHFFFAOYSA-N
XLogP1.32
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide?
The IUPAC name of 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide (CID 2819591) is 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide.
What is the SMILES notation for 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide?
The canonical SMILES for 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide is CC(C)S(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1.
What is the InChIKey of 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide?
The InChIKey is OLNINIGAUBHFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-8(2)20(17,18)9-7-19-11(12(16)14-13)10(9)15-5-3-4-6-15/h3-8H,13H2,1-2H3,(H,14,16).
What are the key properties of 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide?
4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide has a molecular weight of 313.40 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide is sourced from PubChem (CID 2819591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).