methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate

C19H14ClN3O6S4 — CID 6374700

IUPACmethyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)Cc2cccs2)c1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O6S4/c1-29-19(24)18-17(15(10-31-18)32(25,26)11-13-3-2-8-30-13)23-22-16(9-21)33(27,28)14-6-4-12(20)5-7-14/h2-8,10,23H,11H2,1H3/b22-16+
InChIKeyXVONCHVANZJXHO-CJLVFECKSA-N
MW544.06 g/mol
LogP3.95
Rot. Bonds7

About methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate

methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate (PubChem CID 6374700) has the molecular formula C19H14ClN3O6S4 and a molecular weight of 544.06 g/mol. Its IUPAC name is methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate
PubChem CID6374700
Molecular FormulaC19H14ClN3O6S4
Molecular Weight544.06 g/mol
Exact Mass542.95
IUPAC Namemethyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)Cc2cccs2)c1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O6S4/c1-29-19(24)18-17(15(10-31-18)32(25,26)11-13-3-2-8-30-13)23-22-16(9-21)33(27,28)14-6-4-12(20)5-7-14/h2-8,10,23H,11H2,1H3/b22-16+
InChIKeyXVONCHVANZJXHO-CJLVFECKSA-N
XLogP3.95
TPSA142.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_C(12)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate (CID 6374700) is methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)Cc2cccs2)c1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate?
The InChIKey is XVONCHVANZJXHO-CJLVFECKSA-N. The full InChI is InChI=1S/C19H14ClN3O6S4/c1-29-19(24)18-17(15(10-31-18)32(25,26)11-13-3-2-8-30-13)23-22-16(9-21)33(27,28)14-6-4-12(20)5-7-14/h2-8,10,23H,11H2,1H3/b22-16+.
What are the key properties of methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate?
methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate has a molecular weight of 544.06 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2E)-2-[(4-chlorophenyl)sulfonyl-cyanomethylidene]hydrazinyl]-4-(thiophen-2-ylmethylsulfonyl)thiophene-2-carboxylate is sourced from PubChem (CID 6374700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).