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

C24H18BrNO4S — CID 3389569

IUPACmethyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C24H18BrNO4S/c1-29-24(28)22-20(16-6-9-18(25)10-7-16)14-31-23(22)26-21(27)13-30-19-11-8-15-4-2-3-5-17(15)12-19/h2-12,14H,13H2,1H3,(H,26,27)
InChIKeyDYXWLBOYCQZCNK-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.13
Rot. Bonds6

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

methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate (PubChem CID 3389569) has the molecular formula C24H18BrNO4S and a molecular weight of 496.38 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
PubChem CID3389569
Molecular FormulaC24H18BrNO4S
Molecular Weight496.38 g/mol
Exact Mass495.01
IUPAC Namemethyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C24H18BrNO4S/c1-29-24(28)22-20(16-6-9-18(25)10-7-16)14-31-23(22)26-21(27)13-30-19-11-8-15-4-2-3-5-17(15)12-19/h2-12,14H,13H2,1H3,(H,26,27)
InChIKeyDYXWLBOYCQZCNK-UHFFFAOYSA-N
XLogP6.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.13
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-fluorophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
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-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
methyl 4-(4-ethylphenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19228963
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19204802
methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
2-(6-bromonaphthalen-2-yl)oxy-N-naphthalen-2-ylacetamide
CID 7786811
methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4516643
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate (CID 3389569) is methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc2ccccc2c1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate?
The InChIKey is DYXWLBOYCQZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4S/c1-29-24(28)22-20(16-6-9-18(25)10-7-16)14-31-23(22)26-21(27)13-30-19-11-8-15-4-2-3-5-17(15)12-19/h2-12,14H,13H2,1H3,(H,26,27).
What are the key properties of methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 6.13, 6 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-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3389569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).