methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate

C18H14BrNO4S — CID 1000679

IUPACmethyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C)o1
InChIInChI=1S/C18H14BrNO4S/c1-10-3-8-14(24-10)16(21)20-17-15(18(22)23-2)13(9-25-17)11-4-6-12(19)7-5-11/h3-9H,1-2H3,(H,20,21)
InChIKeyRDOQFXGABSNIMJ-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.12
Rot. Bonds4

About methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 1000679) has the molecular formula C18H14BrNO4S and a molecular weight of 420.28 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID1000679
Molecular FormulaC18H14BrNO4S
Molecular Weight420.28 g/mol
Exact Mass418.98
IUPAC Namemethyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C)o1
InChIInChI=1S/C18H14BrNO4S/c1-10-3-8-14(24-10)16(21)20-17-15(18(22)23-2)13(9-25-17)11-4-6-12(19)7-5-11/h3-9H,1-2H3,(H,20,21)
InChIKeyRDOQFXGABSNIMJ-UHFFFAOYSA-N
XLogP5.12
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.12
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-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 4-(4-bromophenyl)-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 4578227
methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate
CID 3249818
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 4280410
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209
methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6162794
methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4200950
methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate (CID 1000679) is methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C)o1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is RDOQFXGABSNIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4S/c1-10-3-8-14(24-10)16(21)20-17-15(18(22)23-2)13(9-25-17)11-4-6-12(19)7-5-11/h3-9H,1-2H3,(H,20,21).
What are the key properties of methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 420.28 g/mol, XLogP of 5.12, 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)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1000679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).