methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate

C12H11Cl4NO4S — CID 88661509

IUPACmethyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
SMILESCOC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)/C(=C/Cl)c1cccs1
InChIInChI=1S/C12H11Cl4NO4S/c1-20-10(18)9(7(5-13)8-3-2-4-22-8)17-11(19)21-6-12(14,15)16/h2-5,9H,6H2,1H3,(H,17,19)/b7-5+
InChIKeyPOQITQYSNDTBPB-FNORWQNLSA-N
MW407.10 g/mol
LogP3.97
Rot. Bonds5

About methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate

methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate (PubChem CID 88661509) has the molecular formula C12H11Cl4NO4S and a molecular weight of 407.10 g/mol. Its IUPAC name is methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
PubChem CID88661509
Molecular FormulaC12H11Cl4NO4S
Molecular Weight407.10 g/mol
Exact Mass404.92
IUPAC Namemethyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
SMILESCOC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)/C(=C/Cl)c1cccs1
InChIInChI=1S/C12H11Cl4NO4S/c1-20-10(18)9(7(5-13)8-3-2-4-22-8)17-11(19)21-6-12(14,15)16/h2-5,9H,6H2,1H3,(H,17,19)/b7-5+
InChIKeyPOQITQYSNDTBPB-FNORWQNLSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
The IUPAC name of methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate (CID 88661509) is methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
The canonical SMILES for methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate is COC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)/C(=C/Cl)c1cccs1.
What is the InChIKey of methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
The InChIKey is POQITQYSNDTBPB-FNORWQNLSA-N. The full InChI is InChI=1S/C12H11Cl4NO4S/c1-20-10(18)9(7(5-13)8-3-2-4-22-8)17-11(19)21-6-12(14,15)16/h2-5,9H,6H2,1H3,(H,17,19)/b7-5+.
What are the key properties of methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate has a molecular weight of 407.10 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate is sourced from PubChem (CID 88661509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).