[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate

C18H13BrN2O3S — CID 166376273

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate
SMILESNc1cccc(Br)c1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H13BrN2O3S/c19-13-3-1-4-14(20)16(13)18(23)24-12-8-6-11(7-9-12)21-17(22)15-5-2-10-25-15/h1-10H,20H2,(H,21,22)
InChIKeyOYVIQMLWGXOUSS-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.56
Rot. Bonds4

About [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate

[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate (PubChem CID 166376273) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate
PubChem CID166376273
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate
SMILESNc1cccc(Br)c1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H13BrN2O3S/c19-13-3-1-4-14(20)16(13)18(23)24-12-8-6-11(7-9-12)21-17(22)15-5-2-10-25-15/h1-10H,20H2,(H,21,22)
InChIKeyOYVIQMLWGXOUSS-UHFFFAOYSA-N
XLogP4.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 56559909
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
N-(4-pyrimidin-2-yloxyphenyl)thiophene-2-carboxamide
CID 51173208
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
CID 86914619
[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
CID 31312553
[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate
CID 55913986
N-[4-[2,3,5,6-tetrafluoro-4-[4-(thiophene-2-carbonylamino)phenoxy]phenoxy]phenyl]thiophene-2-carboxamide
CID 2307498

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate (CID 166376273) is [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate is Nc1cccc(Br)c1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate?
The InChIKey is OYVIQMLWGXOUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c19-13-3-1-4-14(20)16(13)18(23)24-12-8-6-11(7-9-12)21-17(22)15-5-2-10-25-15/h1-10H,20H2,(H,21,22).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate?
[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate has a molecular weight of 417.28 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate is sourced from PubChem (CID 166376273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).