3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid

C22H23NO3S — CID 53323176

IUPAC3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid
SMILESCc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCC(=O)O)cc3)c2c1
InChIInChI=1S/C22H23NO3S/c1-13-11-14(2)20-17(12-13)19(21(27-20)22(26)23(3)4)16-8-5-15(6-9-16)7-10-18(24)25/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,24,25)
InChIKeyQLWJDADNAVASIE-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.90
Rot. Bonds5

About 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid

3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid (PubChem CID 53323176) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid
PubChem CID53323176
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid
SMILESCc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCC(=O)O)cc3)c2c1
InChIInChI=1S/C22H23NO3S/c1-13-11-14(2)20-17(12-13)19(21(27-20)22(26)23(3)4)16-8-5-15(6-9-16)7-10-18(24)25/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,24,25)
InChIKeyQLWJDADNAVASIE-UHFFFAOYSA-N
XLogP4.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid (CID 53323176) is 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid is Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCC(=O)O)cc3)c2c1.
What is the InChIKey of 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid?
The InChIKey is QLWJDADNAVASIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-13-11-14(2)20-17(12-13)19(21(27-20)22(26)23(3)4)16-8-5-15(6-9-16)7-10-18(24)25/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid?
3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 53323176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).