ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23N3O3S2 — CID 5137631

IUPACethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2ncnc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C22H23N3O3S2/c1-3-28-22(27)18-15-9-5-7-11-17(15)30-21(18)25-19(26)13(2)29-20-14-8-4-6-10-16(14)23-12-24-20/h4,6,8,10,12-13H,3,5,7,9,11H2,1-2H3,(H,25,26)
InChIKeyPUZGKZPPOZYDLF-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.87
Rot. Bonds6

About ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5137631) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5137631
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Nameethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2ncnc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C22H23N3O3S2/c1-3-28-22(27)18-15-9-5-7-11-17(15)30-21(18)25-19(26)13(2)29-20-14-8-4-6-10-16(14)23-12-24-20/h4,6,8,10,12-13H,3,5,7,9,11H2,1-2H3,(H,25,26)
InChIKeyPUZGKZPPOZYDLF-UHFFFAOYSA-N
XLogP4.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5137631) is ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2ncnc3ccccc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PUZGKZPPOZYDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-3-28-22(27)18-15-9-5-7-11-17(15)30-21(18)25-19(26)13(2)29-20-14-8-4-6-10-16(14)23-12-24-20/h4,6,8,10,12-13H,3,5,7,9,11H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5137631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).