methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate

C29H34FN3O3S — CID 144627188

IUPACmethyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate
SMILESC/C=C(\C=N\C)c1cc(-c2ccc(CNCc3cc(C(C)(C)C)sc3C(=O)OC)c(F)c2)cc(OC)n1
InChIInChI=1S/C29H34FN3O3S/c1-8-18(15-31-5)24-12-21(14-26(33-24)35-6)19-9-10-20(23(30)11-19)16-32-17-22-13-25(29(2,3)4)37-27(22)28(34)36-7/h8-15,32H,16-17H2,1-7H3/b18-8+,31-15+
InChIKeyUOIXTPOUXKDLIH-HMZDIAJCSA-N
MW523.67 g/mol
LogP6.44
Rot. Bonds9

About methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate (PubChem CID 144627188) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate
PubChem CID144627188
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC Namemethyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate
SMILESC/C=C(\C=N\C)c1cc(-c2ccc(CNCc3cc(C(C)(C)C)sc3C(=O)OC)c(F)c2)cc(OC)n1
InChIInChI=1S/C29H34FN3O3S/c1-8-18(15-31-5)24-12-21(14-26(33-24)35-6)19-9-10-20(23(30)11-19)16-32-17-22-13-25(29(2,3)4)37-27(22)28(34)36-7/h8-15,32H,16-17H2,1-7H3/b18-8+,31-15+
InChIKeyUOIXTPOUXKDLIH-HMZDIAJCSA-N
XLogP6.44
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate (CID 144627188) is methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate is C/C=C(\C=N\C)c1cc(-c2ccc(CNCc3cc(C(C)(C)C)sc3C(=O)OC)c(F)c2)cc(OC)n1.
What is the InChIKey of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is UOIXTPOUXKDLIH-HMZDIAJCSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-8-18(15-31-5)24-12-21(14-26(33-24)35-6)19-9-10-20(23(30)11-19)16-32-17-22-13-25(29(2,3)4)37-27(22)28(34)36-7/h8-15,32H,16-17H2,1-7H3/b18-8+,31-15+.
What are the key properties of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 523.67 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 144627188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).