3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid

C25H20ClN3O5S — CID 2458941

IUPAC3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3C)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C25H20ClN3O5S/c1-14-7-8-15(24(32)33)11-20(14)27-22(30)13-35-25-28-19-6-4-3-5-17(19)23(31)29(25)16-9-10-21(34-2)18(26)12-16/h3-12H,13H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyKQPOZDMTUSIVIG-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.79
Rot. Bonds7

About 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid

3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 2458941) has the molecular formula C25H20ClN3O5S and a molecular weight of 509.97 g/mol. Its IUPAC name is 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid
PubChem CID2458941
Molecular FormulaC25H20ClN3O5S
Molecular Weight509.97 g/mol
Exact Mass509.08
IUPAC Name3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3C)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C25H20ClN3O5S/c1-14-7-8-15(24(32)33)11-20(14)27-22(30)13-35-25-28-19-6-4-3-5-17(19)23(31)29(25)16-9-10-21(34-2)18(26)12-16/h3-12H,13H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyKQPOZDMTUSIVIG-UHFFFAOYSA-N
XLogP4.79
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 2458941) is 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid is COc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3C)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The InChIKey is KQPOZDMTUSIVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S/c1-14-7-8-15(24(32)33)11-20(14)27-22(30)13-35-25-28-19-6-4-3-5-17(19)23(31)29(25)16-9-10-21(34-2)18(26)12-16/h3-12H,13H2,1-2H3,(H,27,30)(H,32,33).
What are the key properties of 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid?
3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 509.97 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 2458941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).