methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

C20H23ClFNO4S — CID 177165008

IUPACmethyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClFNO4S/c1-11-14(10-12-9-13(22)7-8-15(12)21)16(17(28-11)18(24)26-6)23(5)19(25)27-20(2,3)4/h7-9H,10H2,1-6H3
InChIKeyXQGUJKWYWUIGIN-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.60
Rot. Bonds4

About methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (PubChem CID 177165008) has the molecular formula C20H23ClFNO4S and a molecular weight of 427.93 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
PubChem CID177165008
Molecular FormulaC20H23ClFNO4S
Molecular Weight427.93 g/mol
Exact Mass427.10
IUPAC Namemethyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClFNO4S/c1-11-14(10-12-9-13(22)7-8-15(12)21)16(17(28-11)18(24)26-6)23(5)19(25)27-20(2,3)4/h7-9H,10H2,1-6H3
InChIKeyXQGUJKWYWUIGIN-UHFFFAOYSA-N
XLogP5.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-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 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (CID 177165008) is methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is XQGUJKWYWUIGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO4S/c1-11-14(10-12-9-13(22)7-8-15(12)21)16(17(28-11)18(24)26-6)23(5)19(25)27-20(2,3)4/h7-9H,10H2,1-6H3.
What are the key properties of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 427.93 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 177165008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).