[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

C17H16ClNO4S — CID 8976027

IUPAC[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccsc2)cc1Cl
InChIInChI=1S/C17H16ClNO4S/c1-11(23-16(20)6-3-12-7-8-24-10-12)17(21)19-13-4-5-15(22-2)14(18)9-13/h3-11H,1-2H3,(H,19,21)/b6-3+/t11-/m1/s1
InChIKeyAXXZUSHDGDPVDE-ZXCPCRMDSA-N
MW365.84 g/mol
LogP3.99
Rot. Bonds6

About [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8976027) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8976027
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccsc2)cc1Cl
InChIInChI=1S/C17H16ClNO4S/c1-11(23-16(20)6-3-12-7-8-24-10-12)17(21)19-13-4-5-15(22-2)14(18)9-13/h3-11H,1-2H3,(H,19,21)/b6-3+/t11-/m1/s1
InChIKeyAXXZUSHDGDPVDE-ZXCPCRMDSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8975806
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8953720
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973848
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 55373299
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567864
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550111
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550113
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568133
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738760
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568189
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550145

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8976027) is [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccsc2)cc1Cl.
What is the InChIKey of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is AXXZUSHDGDPVDE-ZXCPCRMDSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-11(23-16(20)6-3-12-7-8-24-10-12)17(21)19-13-4-5-15(22-2)14(18)9-13/h3-11H,1-2H3,(H,19,21)/b6-3+/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 365.84 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8976027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).