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

C22H21NO3S — CID 155343256

IUPAC(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(/C=C/C(=O)O)cc3c2)cc1
InChIInChI=1S/C22H21NO3S/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/h4-13H,1-3H3,(H,23,26)(H,24,25)/b11-9+
InChIKeySMUONHNMEUFNRS-PKNBQFBNSA-N
MW379.48 g/mol
LogP5.55
Rot. Bonds4

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

(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid (PubChem CID 155343256) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
PubChem CID155343256
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(/C=C/C(=O)O)cc3c2)cc1
InChIInChI=1S/C22H21NO3S/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/h4-13H,1-3H3,(H,23,26)(H,24,25)/b11-9+
InChIKeySMUONHNMEUFNRS-PKNBQFBNSA-N
XLogP5.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 178090930
3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide
CID 155343431
(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride
CID 155343283
3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343271
2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide
CID 178090955
4-tert-butyl-N-(1-methylindol-5-yl)benzamide
CID 70990201
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
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
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
N-(4-tert-butylphenyl)-3,5-dihydroxybenzamide
CID 103891366

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid (CID 155343256) is (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(/C=C/C(=O)O)cc3c2)cc1.
What is the InChIKey of (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
The InChIKey is SMUONHNMEUFNRS-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H21NO3S/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/h4-13H,1-3H3,(H,23,26)(H,24,25)/b11-9+.
What are the key properties of (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid has a molecular weight of 379.48 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 155343256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).