propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate

C14H15ClO4S — CID 139076122

IUPACpropyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
SMILESCCCOC(=O)Cc1oc2ccc(Cl)cc2c1[S@](C)=O
InChIInChI=1S/C14H15ClO4S/c1-3-6-18-13(16)8-12-14(20(2)17)10-7-9(15)4-5-11(10)19-12/h4-5,7H,3,6,8H2,1-2H3/t20-/m0/s1
InChIKeyLZSQIIRUYBSVPD-FQEVSTJZSA-N
MW314.79 g/mol
LogP3.32
Rot. Bonds5

About propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate

propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate (PubChem CID 139076122) has the molecular formula C14H15ClO4S and a molecular weight of 314.79 g/mol. Its IUPAC name is propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
PubChem CID139076122
Molecular FormulaC14H15ClO4S
Molecular Weight314.79 g/mol
Exact Mass314.04
IUPAC Namepropyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
SMILESCCCOC(=O)Cc1oc2ccc(Cl)cc2c1[S@](C)=O
InChIInChI=1S/C14H15ClO4S/c1-3-6-18-13(16)8-12-14(20(2)17)10-7-9(15)4-5-11(10)19-12/h4-5,7H,3,6,8H2,1-2H3/t20-/m0/s1
InChIKeyLZSQIIRUYBSVPD-FQEVSTJZSA-N
XLogP3.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91427944
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
ethyl 2-[3-[(R)-ethylsulfinyl]-5-methyl-1-benzofuran-2-yl]acetate
CID 139076357
2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91513407
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365
ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
CID 90755134
propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91560443
methyl 2-(5-chloro-3-phenyl-1-benzofuran-2-yl)acetate
CID 139660117
2-(dimethylamino)ethyl 2-(8-chlorodibenzofuran-3-yl)acetate;hydrochloride
CID 70582999
ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90818892
butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90968405

Frequently Asked Questions

What is the IUPAC name of propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
The IUPAC name of propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate (CID 139076122) is propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate.
What is the SMILES notation for propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
The canonical SMILES for propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate is CCCOC(=O)Cc1oc2ccc(Cl)cc2c1[S@](C)=O.
What is the InChIKey of propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
The InChIKey is LZSQIIRUYBSVPD-FQEVSTJZSA-N. The full InChI is InChI=1S/C14H15ClO4S/c1-3-6-18-13(16)8-12-14(20(2)17)10-7-9(15)4-5-11(10)19-12/h4-5,7H,3,6,8H2,1-2H3/t20-/m0/s1.
What are the key properties of propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate has a molecular weight of 314.79 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 139076122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).