methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C21H23Cl2NO3S — CID 3311549

IUPACmethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)CC2(Cl)Cl)sc(C)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23Cl2NO3S/c1-11(2)13-6-8-14(9-7-13)15-12(3)28-17(16(15)18(25)27-5)24-19(26)20(4)10-21(20,22)23/h6-9,11H,10H2,1-5H3,(H,24,26)
InChIKeyICSZDTHKFLQSJK-UHFFFAOYSA-N
MW440.39 g/mol
LogP6.16
Rot. Bonds5

About methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 3311549) has the molecular formula C21H23Cl2NO3S and a molecular weight of 440.39 g/mol. Its IUPAC name is methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
PubChem CID3311549
Molecular FormulaC21H23Cl2NO3S
Molecular Weight440.39 g/mol
Exact Mass439.08
IUPAC Namemethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)CC2(Cl)Cl)sc(C)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23Cl2NO3S/c1-11(2)13-6-8-14(9-7-13)15-12(3)28-17(16(15)18(25)27-5)24-19(26)20(4)10-21(20,22)23/h6-9,11H,10H2,1-5H3,(H,24,26)
InChIKeyICSZDTHKFLQSJK-UHFFFAOYSA-N
XLogP6.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
(1S,6S)-6-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002821
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19229219
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19211787
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17303179
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate
CID 3342100
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 19226572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 3311549) is methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2(C)CC2(Cl)Cl)sc(C)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The InChIKey is ICSZDTHKFLQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3S/c1-11(2)13-6-8-14(9-7-13)15-12(3)28-17(16(15)18(25)27-5)24-19(26)20(4)10-21(20,22)23/h6-9,11H,10H2,1-5H3,(H,24,26).
What are the key properties of methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 440.39 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3311549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).