propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate

C15H18Cl2N2O4S — CID 3342100

IUPACpropan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)C2(C)CC2(Cl)Cl)c1C(=O)OC(C)C
InChIInChI=1S/C15H18Cl2N2O4S/c1-6(2)23-12(21)8-7(3)9(10(18)20)24-11(8)19-13(22)14(4)5-15(14,16)17/h6H,5H2,1-4H3,(H2,18,20)(H,19,22)
InChIKeyFJYKCYJMPKOKEW-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.24
Rot. Bonds5

About propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 3342100) has the molecular formula C15H18Cl2N2O4S and a molecular weight of 393.29 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID3342100
Molecular FormulaC15H18Cl2N2O4S
Molecular Weight393.29 g/mol
Exact Mass392.04
IUPAC Namepropan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)C2(C)CC2(Cl)Cl)c1C(=O)OC(C)C
InChIInChI=1S/C15H18Cl2N2O4S/c1-6(2)23-12(21)8-7(3)9(10(18)20)24-11(8)19-13(22)14(4)5-15(14,16)17/h6H,5H2,1-4H3,(H2,18,20)(H,19,22)
InChIKeyFJYKCYJMPKOKEW-UHFFFAOYSA-N
XLogP3.24
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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propan-2-yl 5-carbamoyl-2-[[5-[(2,6-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
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propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19533365
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
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propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate (CID 3342100) is propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)C2(C)CC2(Cl)Cl)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is FJYKCYJMPKOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O4S/c1-6(2)23-12(21)8-7(3)9(10(18)20)24-11(8)19-13(22)14(4)5-15(14,16)17/h6H,5H2,1-4H3,(H2,18,20)(H,19,22).
What are the key properties of propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 393.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3342100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).