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

C20H21ClFNO5S — CID 177164975

IUPACmethyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C=O)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21ClFNO5S/c1-20(2,3)28-19(26)23(4)16-13(9-11-8-12(22)6-7-14(11)21)15(10-24)29-17(16)18(25)27-5/h6-8,10H,9H2,1-5H3
InChIKeyRNHDMQUVPHIVEA-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.10
Rot. Bonds5

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

methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (PubChem CID 177164975) has the molecular formula C20H21ClFNO5S and a molecular weight of 441.91 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
PubChem CID177164975
Molecular FormulaC20H21ClFNO5S
Molecular Weight441.91 g/mol
Exact Mass441.08
IUPAC Namemethyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C=O)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21ClFNO5S/c1-20(2,3)28-19(26)23(4)16-13(9-11-8-12(22)6-7-14(11)21)15(10-24)29-17(16)18(25)27-5/h6-8,10H,9H2,1-5H3
InChIKeyRNHDMQUVPHIVEA-UHFFFAOYSA-N
XLogP5.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (CID 177164975) is methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-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-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C=O)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-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is RNHDMQUVPHIVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO5S/c1-20(2,3)28-19(26)23(4)16-13(9-11-8-12(22)6-7-14(11)21)15(10-24)29-17(16)18(25)27-5/h6-8,10H,9H2,1-5H3.
What are the key properties of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 441.91 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 177164975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).