2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid

C18H14ClFN2O4S2 — CID 178131135

IUPAC2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid
SMILESCc1nc(SCC(=O)c2ccc(C(C)(O)C(=O)O)s2)c2cc(Cl)c(F)cc2n1
InChIInChI=1S/C18H14ClFN2O4S2/c1-8-21-12-6-11(20)10(19)5-9(12)16(22-8)27-7-13(23)14-3-4-15(28-14)18(2,26)17(24)25/h3-6,26H,7H2,1-2H3,(H,24,25)
InChIKeyFOXDZGJHBNTCKS-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.06
Rot. Bonds6

About 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid

2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid (PubChem CID 178131135) has the molecular formula C18H14ClFN2O4S2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid
PubChem CID178131135
Molecular FormulaC18H14ClFN2O4S2
Molecular Weight440.91 g/mol
Exact Mass440.01
IUPAC Name2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid
SMILESCc1nc(SCC(=O)c2ccc(C(C)(O)C(=O)O)s2)c2cc(Cl)c(F)cc2n1
InChIInChI=1S/C18H14ClFN2O4S2/c1-8-21-12-6-11(20)10(19)5-9(12)16(22-8)27-7-13(23)14-3-4-15(28-14)18(2,26)17(24)25/h3-6,26H,7H2,1-2H3,(H,24,25)
InChIKeyFOXDZGJHBNTCKS-UHFFFAOYSA-N
XLogP4.06
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid?
The IUPAC name of 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid (CID 178131135) is 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid?
The canonical SMILES for 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid is Cc1nc(SCC(=O)c2ccc(C(C)(O)C(=O)O)s2)c2cc(Cl)c(F)cc2n1.
What is the InChIKey of 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid?
The InChIKey is FOXDZGJHBNTCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4S2/c1-8-21-12-6-11(20)10(19)5-9(12)16(22-8)27-7-13(23)14-3-4-15(28-14)18(2,26)17(24)25/h3-6,26H,7H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid?
2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid has a molecular weight of 440.91 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 178131135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).