ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C20H23Cl2NO4S — CID 18848768

IUPACethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1Cl
InChIInChI=1S/C20H23Cl2NO4S/c1-5-7-8-27-17-14(21)9-13(10-15(17)22)18(24)23-19-16(20(25)26-6-2)11(3)12(4)28-19/h9-10H,5-8H2,1-4H3,(H,23,24)
InChIKeyCYWKUUVWRUVKOE-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.28
Rot. Bonds8

About ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 18848768) has the molecular formula C20H23Cl2NO4S and a molecular weight of 444.38 g/mol. Its IUPAC name is ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID18848768
Molecular FormulaC20H23Cl2NO4S
Molecular Weight444.38 g/mol
Exact Mass443.07
IUPAC Nameethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1Cl
InChIInChI=1S/C20H23Cl2NO4S/c1-5-7-8-27-17-14(21)9-13(10-15(17)22)18(24)23-19-16(20(25)26-6-2)11(3)12(4)28-19/h9-10H,5-8H2,1-4H3,(H,23,24)
InChIKeyCYWKUUVWRUVKOE-UHFFFAOYSA-N
XLogP6.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.28
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

ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
ethyl 2-[(3,5-dichloro-4-propoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18848720
ethyl 2-[(5-iodothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 79691498
2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848966
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylate
CID 115777763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 18848768) is ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCCCOc1c(Cl)cc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1Cl.
What is the InChIKey of ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CYWKUUVWRUVKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO4S/c1-5-7-8-27-17-14(21)9-13(10-15(17)22)18(24)23-19-16(20(25)26-6-2)11(3)12(4)28-19/h9-10H,5-8H2,1-4H3,(H,23,24).
What are the key properties of ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 444.38 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 18848768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).