methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate

C18H20FNO3S — CID 55964142

IUPACmethyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(c2ccc(F)cc2)C(C)(C)C)s1
InChIInChI=1S/C18H20FNO3S/c1-18(2,3)15(11-5-7-12(19)8-6-11)20-16(21)13-9-10-14(24-13)17(22)23-4/h5-10,15H,1-4H3,(H,20,21)
InChIKeyWBJTWGZFLCAATM-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.19
Rot. Bonds4

About methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate (PubChem CID 55964142) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate
PubChem CID55964142
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Namemethyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(c2ccc(F)cc2)C(C)(C)C)s1
InChIInChI=1S/C18H20FNO3S/c1-18(2,3)15(11-5-7-12(19)8-6-11)20-16(21)13-9-10-14(24-13)17(22)23-4/h5-10,15H,1-4H3,(H,20,21)
InChIKeyWBJTWGZFLCAATM-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate (CID 55964142) is methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NC(c2ccc(F)cc2)C(C)(C)C)s1.
What is the InChIKey of methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is WBJTWGZFLCAATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-18(2,3)15(11-5-7-12(19)8-6-11)20-16(21)13-9-10-14(24-13)17(22)23-4/h5-10,15H,1-4H3,(H,20,21).
What are the key properties of methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 55964142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).