2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid

C25H21N3O5S — CID 4855101

IUPAC2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C25H21N3O5S/c1-2-33-21-14-8-7-13-20(21)28-23(30)16-9-3-5-11-18(16)27-25(28)34-15-22(29)26-19-12-6-4-10-17(19)24(31)32/h3-14H,2,15H2,1H3,(H,26,29)(H,31,32)
InChIKeyMYFSXFXHHCNNSH-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.21
Rot. Bonds8

About 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid

2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid (PubChem CID 4855101) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid
PubChem CID4855101
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C25H21N3O5S/c1-2-33-21-14-8-7-13-20(21)28-23(30)16-9-3-5-11-18(16)27-25(28)34-15-22(29)26-19-12-6-4-10-17(19)24(31)32/h3-14H,2,15H2,1H3,(H,26,29)(H,31,32)
InChIKeyMYFSXFXHHCNNSH-UHFFFAOYSA-N
XLogP4.21
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid (CID 4855101) is 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid is CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is MYFSXFXHHCNNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-2-33-21-14-8-7-13-20(21)28-23(30)16-9-3-5-11-18(16)27-25(28)34-15-22(29)26-19-12-6-4-10-17(19)24(31)32/h3-14H,2,15H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid?
2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 475.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 4855101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).