ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate

C15H18N2O4S2 — CID 142089021

IUPACethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C15H18N2O4S2/c1-5-21-13(18)12-8-6-15(2,3)9-7-16-17-11(9)10(8)14(22-12)23(4,19)20/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyXUTQVQMVDHFLLC-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.55
Rot. Bonds3

About ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate

ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate (PubChem CID 142089021) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate
PubChem CID142089021
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Nameethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C15H18N2O4S2/c1-5-21-13(18)12-8-6-15(2,3)9-7-16-17-11(9)10(8)14(22-12)23(4,19)20/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyXUTQVQMVDHFLLC-UHFFFAOYSA-N
XLogP2.55
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate (CID 142089021) is ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate is CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)c1cn[nH]c1-2.
What is the InChIKey of ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The InChIKey is XUTQVQMVDHFLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-5-21-13(18)12-8-6-15(2,3)9-7-16-17-11(9)10(8)14(22-12)23(4,19)20/h7H,5-6H2,1-4H3,(H,16,17).
What are the key properties of ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate is sourced from PubChem (CID 142089021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).