4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate

C18H14Cl2NO5S- — CID 4748721

IUPAC4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C18H15Cl2NO5S/c1-9(2)26-18(25)16-12(11-4-3-10(19)7-13(11)20)8-27-17(16)21-14(22)5-6-15(23)24/h3-9H,1-2H3,(H,21,22)(H,23,24)/p-1
InChIKeyQZJQGUNBHDBJHX-UHFFFAOYSA-M
MW427.29 g/mol
LogP3.53
Rot. Bonds6

About 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate

4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 4748721) has the molecular formula C18H14Cl2NO5S- and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate
PubChem CID4748721
Molecular FormulaC18H14Cl2NO5S-
Molecular Weight427.29 g/mol
Exact Mass426.00
IUPAC Name4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C18H15Cl2NO5S/c1-9(2)26-18(25)16-12(11-4-3-10(19)7-13(11)20)8-27-17(16)21-14(22)5-6-15(23)24/h3-9H,1-2H3,(H,21,22)(H,23,24)/p-1
InChIKeyQZJQGUNBHDBJHX-UHFFFAOYSA-M
XLogP3.53
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887251
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
CID 2167835
dipropan-2-yl 5-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128849
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693397
propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 5114749
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4619833
propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 997609
propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
CID 63472842
propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4059324
methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 5210052
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581
propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 10479144

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate (CID 4748721) is 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate is CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C=CC(=O)[O-].
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate?
The InChIKey is QZJQGUNBHDBJHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15Cl2NO5S/c1-9(2)26-18(25)16-12(11-4-3-10(19)7-13(11)20)8-27-17(16)21-14(22)5-6-15(23)24/h3-9H,1-2H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate?
4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 427.29 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4748721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).