2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane

C30H36FN3O2S — CID 144627209

IUPAC2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane
SMILESC/C=C(\C=N\C)c1cc(-c2ccc(CN3Cc4cc(C(C)(C)C)sc4C3=O)c(F)c2)cc(OC)n1.CC
InChIInChI=1S/C28H30FN3O2S.C2H6/c1-7-17(14-30-5)23-11-20(13-25(31-23)34-6)18-8-9-19(22(29)10-18)15-32-16-21-12-24(28(2,3)4)35-26(21)27(32)33;1-2/h7-14H,15-16H2,1-6H3;1-2H3/b17-7+,30-14+;
InChIKeyGBGRZTLGHJCWQD-ZEOAPJNCSA-N
MW521.70 g/mol
LogP7.54
Rot. Bonds6

About 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane

2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane (PubChem CID 144627209) has the molecular formula C30H36FN3O2S and a molecular weight of 521.70 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane.

Molecular Properties

Compound Name2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane
PubChem CID144627209
Molecular FormulaC30H36FN3O2S
Molecular Weight521.70 g/mol
Exact Mass521.25
IUPAC Name2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane
SMILESC/C=C(\C=N\C)c1cc(-c2ccc(CN3Cc4cc(C(C)(C)C)sc4C3=O)c(F)c2)cc(OC)n1.CC
InChIInChI=1S/C28H30FN3O2S.C2H6/c1-7-17(14-30-5)23-11-20(13-25(31-23)34-6)18-8-9-19(22(29)10-18)15-32-16-21-12-24(28(2,3)4)35-26(21)27(32)33;1-2/h7-14H,15-16H2,1-6H3;1-2H3/b17-7+,30-14+;
InChIKeyGBGRZTLGHJCWQD-ZEOAPJNCSA-N
XLogP7.54
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane 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 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane?
The IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane (CID 144627209) is 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane.
What is the SMILES notation for 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane?
The canonical SMILES for 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane is C/C=C(\C=N\C)c1cc(-c2ccc(CN3Cc4cc(C(C)(C)C)sc4C3=O)c(F)c2)cc(OC)n1.CC.
What is the InChIKey of 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane?
The InChIKey is GBGRZTLGHJCWQD-ZEOAPJNCSA-N. The full InChI is InChI=1S/C28H30FN3O2S.C2H6/c1-7-17(14-30-5)23-11-20(13-25(31-23)34-6)18-8-9-19(22(29)10-18)15-32-16-21-12-24(28(2,3)4)35-26(21)27(32)33;1-2/h7-14H,15-16H2,1-6H3;1-2H3/b17-7+,30-14+;.
What are the key properties of 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane?
2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane has a molecular weight of 521.70 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane is sourced from PubChem (CID 144627209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).