methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate

C16H11Cl4NO3S — CID 139533823

IUPACmethyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cs1
InChIInChI=1S/C16H11Cl4NO3S/c1-24-15(23)11-5-10(6-25-11)21-14(22)13-12(16(13,19)20)7-2-8(17)4-9(18)3-7/h2-6,12-13H,1H3,(H,21,22)
InChIKeyUBXWGIQTUNIHPA-UHFFFAOYSA-N
MW439.15 g/mol
LogP5.37
Rot. Bonds4

About methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate

methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate (PubChem CID 139533823) has the molecular formula C16H11Cl4NO3S and a molecular weight of 439.15 g/mol. Its IUPAC name is methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate
PubChem CID139533823
Molecular FormulaC16H11Cl4NO3S
Molecular Weight439.15 g/mol
Exact Mass436.92
IUPAC Namemethyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cs1
InChIInChI=1S/C16H11Cl4NO3S/c1-24-15(23)11-5-10(6-25-11)21-14(22)13-12(16(13,19)20)7-2-8(17)4-9(18)3-7/h2-6,12-13H,1H3,(H,21,22)
InChIKeyUBXWGIQTUNIHPA-UHFFFAOYSA-N
XLogP5.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.15
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate (CID 139533823) is methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cs1.
What is the InChIKey of methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is UBXWGIQTUNIHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4NO3S/c1-24-15(23)11-5-10(6-25-11)21-14(22)13-12(16(13,19)20)7-2-8(17)4-9(18)3-7/h2-6,12-13H,1H3,(H,21,22).
What are the key properties of methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate?
methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 439.15 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 139533823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).