[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate

C24H25N3O4S — CID 24783960

IUPAC[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate
SMILESCNC(=O)C(OC(=O)C(C)C)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C24H25N3O4S/c1-14(2)24(30)31-21(23(29)26-3)15-6-8-16(9-7-15)22(28)27-19-13-17(10-11-18(19)25)20-5-4-12-32-20/h4-14,21H,25H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyQGGVYTUQPLFOOR-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.24
Rot. Bonds7

About [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate

[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate (PubChem CID 24783960) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate
PubChem CID24783960
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate
SMILESCNC(=O)C(OC(=O)C(C)C)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C24H25N3O4S/c1-14(2)24(30)31-21(23(29)26-3)15-6-8-16(9-7-15)22(28)27-19-13-17(10-11-18(19)25)20-5-4-12-32-20/h4-14,21H,25H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyQGGVYTUQPLFOOR-UHFFFAOYSA-N
XLogP4.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid
CID 25012986
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-[methoxy(methyl)phosphanyl]oxyethyl]benzamide
CID 143614063
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
[3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2,4-dimethylpentan-3-yl]-oxophosphanium
CID 154074694
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid
CID 89437890
(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium
CID 67317267
N-(2-amino-5-thiophen-2-ylphenyl)-4-[bis[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947291
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 24783185
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)-4-hydrazinylbenzamide
CID 143026776
[2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]phenyl]-hydroxy-oxophosphanium
CID 68999115

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate (CID 24783960) is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate is CNC(=O)C(OC(=O)C(C)C)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is QGGVYTUQPLFOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-14(2)24(30)31-21(23(29)26-3)15-6-8-16(9-7-15)22(28)27-19-13-17(10-11-18(19)25)20-5-4-12-32-20/h4-14,21H,25H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate?
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 451.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 24783960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).