2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C23H21N3O4S — CID 1071174

IUPAC2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-2-29-17-11-9-16(10-12-17)26-22(28)19-7-3-4-8-20(19)25-23(26)31-15-21(27)24-14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,24,27)
InChIKeyXHGNKAUDCTXPRU-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.79
Rot. Bonds8

About 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 1071174) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID1071174
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-2-29-17-11-9-16(10-12-17)26-22(28)19-7-3-4-8-20(19)25-23(26)31-15-21(27)24-14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,24,27)
InChIKeyXHGNKAUDCTXPRU-UHFFFAOYSA-N
XLogP3.79
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 1071174) is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XHGNKAUDCTXPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-2-29-17-11-9-16(10-12-17)26-22(28)19-7-3-4-8-20(19)25-23(26)31-15-21(27)24-14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,24,27).
What are the key properties of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1071174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).