3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid

C22H23ClO3S — CID 121447377

IUPAC3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid
SMILESCC1(C)Cc2cc(Cl)cc(-c3ccc4c(c3)CCC(CCC(=O)O)S4)c2O1
InChIInChI=1S/C22H23ClO3S/c1-22(2)12-15-10-16(23)11-18(21(15)26-22)13-4-7-19-14(9-13)3-5-17(27-19)6-8-20(24)25/h4,7,9-11,17H,3,5-6,8,12H2,1-2H3,(H,24,25)
InChIKeyJXQNRPHEEFFAJJ-UHFFFAOYSA-N
MW402.94 g/mol
LogP5.99
Rot. Bonds4

About 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid

3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid (PubChem CID 121447377) has the molecular formula C22H23ClO3S and a molecular weight of 402.94 g/mol. Its IUPAC name is 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid
PubChem CID121447377
Molecular FormulaC22H23ClO3S
Molecular Weight402.94 g/mol
Exact Mass402.11
IUPAC Name3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid
SMILESCC1(C)Cc2cc(Cl)cc(-c3ccc4c(c3)CCC(CCC(=O)O)S4)c2O1
InChIInChI=1S/C22H23ClO3S/c1-22(2)12-15-10-16(23)11-18(21(15)26-22)13-4-7-19-14(9-13)3-5-17(27-19)6-8-20(24)25/h4,7,9-11,17H,3,5-6,8,12H2,1-2H3,(H,24,25)
InChIKeyJXQNRPHEEFFAJJ-UHFFFAOYSA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic 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 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid (CID 121447377) is 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid is CC1(C)Cc2cc(Cl)cc(-c3ccc4c(c3)CCC(CCC(=O)O)S4)c2O1.
What is the InChIKey of 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
The InChIKey is JXQNRPHEEFFAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO3S/c1-22(2)12-15-10-16(23)11-18(21(15)26-22)13-4-7-19-14(9-13)3-5-17(27-19)6-8-20(24)25/h4,7,9-11,17H,3,5-6,8,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid has a molecular weight of 402.94 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid is sourced from PubChem (CID 121447377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).