methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate

C19H17NO3S — CID 170751313

IUPACmethyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2c(C(N)=O)sc3ccccc23)c1
InChIInChI=1S/C19H17NO3S/c1-23-16(21)10-9-12-5-4-6-13(11-12)17-14-7-2-3-8-15(14)24-18(17)19(20)22/h2-8,11H,9-10H2,1H3,(H2,20,22)
InChIKeyVFEJATZWELXBMV-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate

methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate (PubChem CID 170751313) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate
PubChem CID170751313
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2c(C(N)=O)sc3ccccc23)c1
InChIInChI=1S/C19H17NO3S/c1-23-16(21)10-9-12-5-4-6-13(11-12)17-14-7-2-3-8-15(14)24-18(17)19(20)22/h2-8,11H,9-10H2,1H3,(H2,20,22)
InChIKeyVFEJATZWELXBMV-UHFFFAOYSA-N
XLogP3.77
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate (CID 170751313) is methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate is COC(=O)CCc1cccc(-c2c(C(N)=O)sc3ccccc23)c1.
What is the InChIKey of methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate?
The InChIKey is VFEJATZWELXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-23-16(21)10-9-12-5-4-6-13(11-12)17-14-7-2-3-8-15(14)24-18(17)19(20)22/h2-8,11H,9-10H2,1H3,(H2,20,22).
What are the key properties of methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate?
methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate has a molecular weight of 339.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate is sourced from PubChem (CID 170751313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).