(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate

C24H22ClNO6S — CID 42990147

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCCCC(=O)c2cccs2)cc1OC
InChIInChI=1S/C24H22ClNO6S/c1-30-20-13-16(24(29)32-11-5-9-19(27)22-10-6-12-33-22)18(14-21(20)31-2)26-23(28)15-7-3-4-8-17(15)25/h3-4,6-8,10,12-14H,5,9,11H2,1-2H3,(H,26,28)
InChIKeyWYORKPKPOJTXAB-UHFFFAOYSA-N
MW487.96 g/mol
LogP5.49
Rot. Bonds10

About (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate

(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate (PubChem CID 42990147) has the molecular formula C24H22ClNO6S and a molecular weight of 487.96 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
PubChem CID42990147
Molecular FormulaC24H22ClNO6S
Molecular Weight487.96 g/mol
Exact Mass487.09
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCCCC(=O)c2cccs2)cc1OC
InChIInChI=1S/C24H22ClNO6S/c1-30-20-13-16(24(29)32-11-5-9-19(27)22-10-6-12-33-22)18(14-21(20)31-2)26-23(28)15-7-3-4-8-17(15)25/h3-4,6-8,10,12-14H,5,9,11H2,1-2H3,(H,26,28)
InChIKeyWYORKPKPOJTXAB-UHFFFAOYSA-N
XLogP5.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445805
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 31409809
(2-benzamido-2-oxoethyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445765
[2-(2-ethylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445888
[2-(dibenzylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 4844887
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
butyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 24670708
[2-(N-ethylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445917
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42986912
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2530909
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843773

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate (CID 42990147) is (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCCCC(=O)c2cccs2)cc1OC.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is WYORKPKPOJTXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6S/c1-30-20-13-16(24(29)32-11-5-9-19(27)22-10-6-12-33-22)18(14-21(20)31-2)26-23(28)15-7-3-4-8-17(15)25/h3-4,6-8,10,12-14H,5,9,11H2,1-2H3,(H,26,28).
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 487.96 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 42990147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).