methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate

C19H19ClFNO4S — CID 143654954

IUPACmethyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C19H19ClFNO4S/c1-11-9-16(17(27-11)19(24)25-2)22(13-5-7-26-8-6-13)18(23)14-4-3-12(20)10-15(14)21/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyBUYPAGRJJGNIFM-UHFFFAOYSA-N
MW411.88 g/mol
LogP4.46
Rot. Bonds4

About methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate

methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate (PubChem CID 143654954) has the molecular formula C19H19ClFNO4S and a molecular weight of 411.88 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate
PubChem CID143654954
Molecular FormulaC19H19ClFNO4S
Molecular Weight411.88 g/mol
Exact Mass411.07
IUPAC Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C19H19ClFNO4S/c1-11-9-16(17(27-11)19(24)25-2)22(13-5-7-26-8-6-13)18(23)14-4-3-12(20)10-15(14)21/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyBUYPAGRJJGNIFM-UHFFFAOYSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate (CID 143654954) is methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate is COC(=O)c1sc(C)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate?
The InChIKey is BUYPAGRJJGNIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4S/c1-11-9-16(17(27-11)19(24)25-2)22(13-5-7-26-8-6-13)18(23)14-4-3-12(20)10-15(14)21/h3-4,9-10,13H,5-8H2,1-2H3.
What are the key properties of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate?
methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate has a molecular weight of 411.88 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 143654954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).