3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid

C22H23NO3S — CID 155343271

IUPAC3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CCC(=O)O)cc3c2)cc1
InChIInChI=1S/C22H23NO3S/c1-22(2,3)16-6-4-14(5-7-16)21(26)23-17-8-10-19-15(12-17)13-18(27-19)9-11-20(24)25/h4-8,10,12-13H,9,11H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWKGHWZGLLPZKIE-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.47
Rot. Bonds5

About 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid

3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid (PubChem CID 155343271) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
PubChem CID155343271
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CCC(=O)O)cc3c2)cc1
InChIInChI=1S/C22H23NO3S/c1-22(2,3)16-6-4-14(5-7-16)21(26)23-17-8-10-19-15(12-17)13-18(27-19)9-11-20(24)25/h4-8,10,12-13H,9,11H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWKGHWZGLLPZKIE-UHFFFAOYSA-N
XLogP5.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343257
3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343353
(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide
CID 164969833
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
N-(2-amino-1,3-benzothiazol-6-yl)-4-tert-butylbenzamide
CID 50882062
methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
CID 11222409
N-[2-(aminomethyl)-1-benzothiophen-5-yl]acetamide
CID 119087583
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 178090930

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid (CID 155343271) is 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CCC(=O)O)cc3c2)cc1.
What is the InChIKey of 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The InChIKey is WKGHWZGLLPZKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-22(2,3)16-6-4-14(5-7-16)21(26)23-17-8-10-19-15(12-17)13-18(27-19)9-11-20(24)25/h4-8,10,12-13H,9,11H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid is sourced from PubChem (CID 155343271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).