methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C17H14Br2FNO3S — CID 17285294

IUPACmethyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1(C)CC1(Br)Br
InChIInChI=1S/C17H14Br2FNO3S/c1-16(8-17(16,18)19)15(23)21-13-12(14(22)24-2)11(7-25-13)9-3-5-10(20)6-4-9/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyBLFHBQKJLYEYNH-UHFFFAOYSA-N
MW491.18 g/mol
LogP5.18
Rot. Bonds4

About methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 17285294) has the molecular formula C17H14Br2FNO3S and a molecular weight of 491.18 g/mol. Its IUPAC name is methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID17285294
Molecular FormulaC17H14Br2FNO3S
Molecular Weight491.18 g/mol
Exact Mass488.90
IUPAC Namemethyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1(C)CC1(Br)Br
InChIInChI=1S/C17H14Br2FNO3S/c1-16(8-17(16,18)19)15(23)21-13-12(14(22)24-2)11(7-25-13)9-3-5-10(20)6-4-9/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyBLFHBQKJLYEYNH-UHFFFAOYSA-N
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.18
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-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2375639
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379663
methyl 2-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22195906
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 17285294) is methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1(C)CC1(Br)Br.
What is the InChIKey of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is BLFHBQKJLYEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2FNO3S/c1-16(8-17(16,18)19)15(23)21-13-12(14(22)24-2)11(7-25-13)9-3-5-10(20)6-4-9/h3-7H,8H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 491.18 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 17285294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).