ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H19NO5S2 — CID 71286200

IUPACethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(S(C)(=O)=O)s1
InChIInChI=1S/C18H19NO5S2/c1-3-24-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(25-15)26(2,22)23/h4-9,14H,3,10-11H2,1-2H3
InChIKeyHVKCMCKXNUWOJB-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.28
Rot. Bonds4

About ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 71286200) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID71286200
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Nameethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(S(C)(=O)=O)s1
InChIInChI=1S/C18H19NO5S2/c1-3-24-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(25-15)26(2,22)23/h4-9,14H,3,10-11H2,1-2H3
InChIKeyHVKCMCKXNUWOJB-UHFFFAOYSA-N
XLogP2.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 71286200) is ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(S(C)(=O)=O)s1.
What is the InChIKey of ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HVKCMCKXNUWOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-3-24-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(25-15)26(2,22)23/h4-9,14H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 71286200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).