methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate

C17H21N3O6S3 — CID 87140259

IUPACmethyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(S(C)(=O)=O)S(C)(=O)=O)cc1N(C)c1ccn(C)n1
InChIInChI=1S/C17H21N3O6S3/c1-17(28(5,22)23,29(6,24)25)9-7-12-11-13(15(27-12)16(21)26-4)20(3)14-8-10-19(2)18-14/h8,10-11H,1-6H3
InChIKeyDSMCVCPYJPPQDD-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.19
Rot. Bonds5

About methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate

methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate (PubChem CID 87140259) has the molecular formula C17H21N3O6S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate
PubChem CID87140259
Molecular FormulaC17H21N3O6S3
Molecular Weight459.57 g/mol
Exact Mass459.06
IUPAC Namemethyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(S(C)(=O)=O)S(C)(=O)=O)cc1N(C)c1ccn(C)n1
InChIInChI=1S/C17H21N3O6S3/c1-17(28(5,22)23,29(6,24)25)9-7-12-11-13(15(27-12)16(21)26-4)20(3)14-8-10-19(2)18-14/h8,10-11H,1-6H3
InChIKeyDSMCVCPYJPPQDD-UHFFFAOYSA-N
XLogP1.19
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate (CID 87140259) is methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(S(C)(=O)=O)S(C)(=O)=O)cc1N(C)c1ccn(C)n1.
What is the InChIKey of methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate?
The InChIKey is DSMCVCPYJPPQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S3/c1-17(28(5,22)23,29(6,24)25)9-7-12-11-13(15(27-12)16(21)26-4)20(3)14-8-10-19(2)18-14/h8,10-11H,1-6H3.
What are the key properties of methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate?
methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 87140259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).