methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate

C13H8N4O4S3 — CID 6376145

IUPACmethyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#N)c1N/N=C(\C#N)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H8N4O4S3/c1-21-13(18)12-11(8(5-14)7-23-12)17-16-9(6-15)24(19,20)10-3-2-4-22-10/h2-4,7,17H,1H3/b16-9+
InChIKeyXRTSQEYCWCLLDE-CXUHLZMHSA-N
MW380.43 g/mol
LogP2.19
Rot. Bonds4

About methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate

methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate (PubChem CID 6376145) has the molecular formula C13H8N4O4S3 and a molecular weight of 380.43 g/mol. Its IUPAC name is methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate
PubChem CID6376145
Molecular FormulaC13H8N4O4S3
Molecular Weight380.43 g/mol
Exact Mass379.97
IUPAC Namemethyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#N)c1N/N=C(\C#N)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H8N4O4S3/c1-21-13(18)12-11(8(5-14)7-23-12)17-16-9(6-15)24(19,20)10-3-2-4-22-10/h2-4,7,17H,1H3/b16-9+
InChIKeyXRTSQEYCWCLLDE-CXUHLZMHSA-N
XLogP2.19
TPSA132.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate (CID 6376145) is methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate is COC(=O)c1scc(C#N)c1N/N=C(\C#N)S(=O)(=O)c1cccs1.
What is the InChIKey of methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate?
The InChIKey is XRTSQEYCWCLLDE-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H8N4O4S3/c1-21-13(18)12-11(8(5-14)7-23-12)17-16-9(6-15)24(19,20)10-3-2-4-22-10/h2-4,7,17H,1H3/b16-9+.
What are the key properties of methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate?
methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-[(2E)-2-[cyano(thiophen-2-ylsulfonyl)methylidene]hydrazinyl]thiophene-2-carboxylate is sourced from PubChem (CID 6376145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).