methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate

C19H13BrFNO3S — CID 3653251

IUPACmethyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H13BrFNO3S/c1-25-19(24)16-15(11-2-6-13(20)7-3-11)10-26-18(16)22-17(23)12-4-8-14(21)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyOEJBCRGFMWVVJX-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.36
Rot. Bonds4

About methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3653251) has the molecular formula C19H13BrFNO3S and a molecular weight of 434.29 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
PubChem CID3653251
Molecular FormulaC19H13BrFNO3S
Molecular Weight434.29 g/mol
Exact Mass432.98
IUPAC Namemethyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H13BrFNO3S/c1-25-19(24)16-15(11-2-6-13(20)7-3-11)10-26-18(16)22-17(23)12-4-8-14(21)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyOEJBCRGFMWVVJX-UHFFFAOYSA-N
XLogP5.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate (CID 3653251) is methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is OEJBCRGFMWVVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFNO3S/c1-25-19(24)16-15(11-2-6-13(20)7-3-11)10-26-18(16)22-17(23)12-4-8-14(21)9-5-12/h2-10H,1H3,(H,22,23).
What are the key properties of methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 434.29 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3653251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).