ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C18H22N4O5S2 — CID 15955362

IUPACethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccncn2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C18H22N4O5S2/c1-4-27-16(23)14-11-5-7-18(2,3)9-12(11)28-15(14)21-17(24)22-29(25,26)13-6-8-19-10-20-13/h6,8,10H,4-5,7,9H2,1-3H3,(H2,21,22,24)
InChIKeyCOUKBKGLNFNLFN-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.74
Rot. Bonds5

About ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 15955362) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID15955362
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Nameethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccncn2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C18H22N4O5S2/c1-4-27-16(23)14-11-5-7-18(2,3)9-12(11)28-15(14)21-17(24)22-29(25,26)13-6-8-19-10-20-13/h6,8,10H,4-5,7,9H2,1-3H3,(H2,21,22,24)
InChIKeyCOUKBKGLNFNLFN-UHFFFAOYSA-N
XLogP2.74
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 15955362) is ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccncn2)sc2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is COUKBKGLNFNLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-4-27-16(23)14-11-5-7-18(2,3)9-12(11)28-15(14)21-17(24)22-29(25,26)13-6-8-19-10-20-13/h6,8,10H,4-5,7,9H2,1-3H3,(H2,21,22,24).
What are the key properties of ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15955362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).