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

C31H30N2O4S — CID 178090930

IUPAC(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3sc(/C=C/C(=O)O)cc3c2)cc1
InChIInChI=1S/C31H30N2O4S/c1-31(2,3)23-11-9-21(10-12-23)29(36)33-26(17-20-7-5-4-6-8-20)30(37)32-24-13-15-27-22(18-24)19-25(38-27)14-16-28(34)35/h4-16,18-19,26H,17H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)/b16-14+
InChIKeyGYNLUXDCYGWQPE-JQIJEIRASA-N
MW526.66 g/mol
LogP6.28
Rot. Bonds8

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

(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid (PubChem CID 178090930) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid
PubChem CID178090930
Molecular FormulaC31H30N2O4S
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Name(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3sc(/C=C/C(=O)O)cc3c2)cc1
InChIInChI=1S/C31H30N2O4S/c1-31(2,3)23-11-9-21(10-12-23)29(36)33-26(17-20-7-5-4-6-8-20)30(37)32-24-13-15-27-22(18-24)19-25(38-27)14-16-28(34)35/h4-16,18-19,26H,17H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)/b16-14+
InChIKeyGYNLUXDCYGWQPE-JQIJEIRASA-N
XLogP6.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
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-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93100143
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
5-[[2-(benzylamino)-3-phenylpropanoyl]amino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 73128388
3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide
CID 155343431
tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate
CID 55967903
N-[1-(3-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55335522
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343271
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide
CID 73127857

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid (CID 178090930) is (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3sc(/C=C/C(=O)O)cc3c2)cc1.
What is the InChIKey of (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
The InChIKey is GYNLUXDCYGWQPE-JQIJEIRASA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-31(2,3)23-11-9-21(10-12-23)29(36)33-26(17-20-7-5-4-6-8-20)30(37)32-24-13-15-27-22(18-24)19-25(38-27)14-16-28(34)35/h4-16,18-19,26H,17H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)/b16-14+.
What are the key properties of (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid has a molecular weight of 526.66 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 178090930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).