methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate

C18H18BrNO4S — CID 45154360

IUPACmethyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4S/c1-10-14(11-5-7-12(19)8-6-11)15(18(22)23-2)17(25-10)20-16(21)13-4-3-9-24-13/h5-8,13H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyWHMNKWQSAWCLJU-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.39
Rot. Bonds4

About methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 45154360) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
PubChem CID45154360
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Namemethyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4S/c1-10-14(11-5-7-12(19)8-6-11)15(18(22)23-2)17(25-10)20-16(21)13-4-3-9-24-13/h5-8,13H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyWHMNKWQSAWCLJU-UHFFFAOYSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154361
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)oxolane-2-carboxamide
CID 2970640
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
N-[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]oxolane-2-carboxamide
CID 17173891
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
CID 19227546
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98307730

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate (CID 45154360) is methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is WHMNKWQSAWCLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-10-14(11-5-7-12(19)8-6-11)15(18(22)23-2)17(25-10)20-16(21)13-4-3-9-24-13/h5-8,13H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 424.32 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 45154360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).