methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

C25H23N3O5S — CID 3238341

IUPACmethyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccco2)cc1
InChIInChI=1S/C25H23N3O5S/c1-3-16-6-9-18(10-7-16)26-22(29)15-34-25-27-21-13-17(24(31)32-2)8-11-20(21)23(30)28(25)14-19-5-4-12-33-19/h4-13H,3,14-15H2,1-2H3,(H,26,29)
InChIKeyJJGIQSHCBFZBKQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.12
Rot. Bonds8

About methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 3238341) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID3238341
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Namemethyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccco2)cc1
InChIInChI=1S/C25H23N3O5S/c1-3-16-6-9-18(10-7-16)26-22(29)15-34-25-27-21-13-17(24(31)32-2)8-11-20(21)23(30)28(25)14-19-5-4-12-33-19/h4-13H,3,14-15H2,1-2H3,(H,26,29)
InChIKeyJJGIQSHCBFZBKQ-UHFFFAOYSA-N
XLogP4.12
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (CID 3238341) is methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccco2)cc1.
What is the InChIKey of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is JJGIQSHCBFZBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-3-16-6-9-18(10-7-16)26-22(29)15-34-25-27-21-13-17(24(31)32-2)8-11-20(21)23(30)28(25)14-19-5-4-12-33-19/h4-13H,3,14-15H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 3238341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).