butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate

C22H22ClNO4S — CID 3363175

IUPACbutyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2ccccc12
InChIInChI=1S/C22H22ClNO4S/c1-3-4-11-27-22(26)20-16-7-5-6-8-18(16)29-21(20)24-19(25)13-28-17-10-9-15(23)12-14(17)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,25)
InChIKeyUXMIGQCNBIIHKS-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.84
Rot. Bonds8

About butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate

butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 3363175) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID3363175
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Namebutyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2ccccc12
InChIInChI=1S/C22H22ClNO4S/c1-3-4-11-27-22(26)20-16-7-5-6-8-18(16)29-21(20)24-19(25)13-28-17-10-9-15(23)12-14(17)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,25)
InChIKeyUXMIGQCNBIIHKS-UHFFFAOYSA-N
XLogP5.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
N-(1-aminohexan-2-yl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 119664820
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4657021
2-(4-chloro-2-methylphenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 803437
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
CID 5128620

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate (CID 3363175) is butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2ccccc12.
What is the InChIKey of butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is UXMIGQCNBIIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-3-4-11-27-22(26)20-16-7-5-6-8-18(16)29-21(20)24-19(25)13-28-17-10-9-15(23)12-14(17)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,25).
What are the key properties of butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate?
butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 431.94 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3363175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).