[3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate

C19H16N2O3S — CID 69100601

IUPAC[3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N(N)c2cccc(-c3cccs3)c2)c1
InChIInChI=1S/C19H16N2O3S/c1-13(22)24-17-8-3-6-15(12-17)19(23)21(20)16-7-2-5-14(11-16)18-9-4-10-25-18/h2-12H,20H2,1H3
InChIKeyVLAWELAFZLYDHE-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.86
Rot. Bonds4

About [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate

[3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate (PubChem CID 69100601) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate
PubChem CID69100601
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name[3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N(N)c2cccc(-c3cccs3)c2)c1
InChIInChI=1S/C19H16N2O3S/c1-13(22)24-17-8-3-6-15(12-17)19(23)21(20)16-7-2-5-14(11-16)18-9-4-10-25-18/h2-12H,20H2,1H3
InChIKeyVLAWELAFZLYDHE-UHFFFAOYSA-N
XLogP3.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid
CID 87353562
(4-thiophen-2-ylphenyl) acetate
CID 18387761
4-[[cyclobutyloxy(methyl)phosphoryl]methyl]-N-(3-thiophen-2-ylphenyl)benzohydrazide
CID 67317148
2-(4-methylpiperazin-1-yl)ethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate
CID 69100603
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
(3-carbamothioylphenyl) acetate
CID 97046721
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
phenyl-[4-(4-thiophen-2-yl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]methanone
CID 102408721
methyl 3-acetyloxybenzoate
CID 577969
2-oxo-2-(3-thiophen-2-ylphenyl)acetaldehyde
CID 175780722
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595

Frequently Asked Questions

What is the IUPAC name of [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate?
The IUPAC name of [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate (CID 69100601) is [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N(N)c2cccc(-c3cccs3)c2)c1.
What is the InChIKey of [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate?
The InChIKey is VLAWELAFZLYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-13(22)24-17-8-3-6-15(12-17)19(23)21(20)16-7-2-5-14(11-16)18-9-4-10-25-18/h2-12H,20H2,1H3.
What are the key properties of [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate?
[3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate has a molecular weight of 352.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 69100601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).