2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol

C30H30F2N2OS — CID 143670109

IUPAC2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol
SMILESC=C(c1sc2cccc(F)c2c1O)N(Cc1cc(-c2cncc(F)c2)ccc1CC)C1CCCCC1
InChIInChI=1S/C30H30F2N2OS/c1-3-20-12-13-21(22-15-24(31)17-33-16-22)14-23(20)18-34(25-8-5-4-6-9-25)19(2)30-29(35)28-26(32)10-7-11-27(28)36-30/h7,10-17,25,35H,2-6,8-9,18H2,1H3
InChIKeyAANUDGDSJCQRKC-UHFFFAOYSA-N
MW504.65 g/mol
LogP8.32
Rot. Bonds7

About 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol

2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol (PubChem CID 143670109) has the molecular formula C30H30F2N2OS and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol
PubChem CID143670109
Molecular FormulaC30H30F2N2OS
Molecular Weight504.65 g/mol
Exact Mass504.20
IUPAC Name2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol
SMILESC=C(c1sc2cccc(F)c2c1O)N(Cc1cc(-c2cncc(F)c2)ccc1CC)C1CCCCC1
InChIInChI=1S/C30H30F2N2OS/c1-3-20-12-13-21(22-15-24(31)17-33-16-22)14-23(20)18-34(25-8-5-4-6-9-25)19(2)30-29(35)28-26(32)10-7-11-27(28)36-30/h7,10-17,25,35H,2-6,8-9,18H2,1H3
InChIKeyAANUDGDSJCQRKC-UHFFFAOYSA-N
XLogP8.32
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol?
The IUPAC name of 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol (CID 143670109) is 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol?
The canonical SMILES for 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol is C=C(c1sc2cccc(F)c2c1O)N(Cc1cc(-c2cncc(F)c2)ccc1CC)C1CCCCC1.
What is the InChIKey of 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol?
The InChIKey is AANUDGDSJCQRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2OS/c1-3-20-12-13-21(22-15-24(31)17-33-16-22)14-23(20)18-34(25-8-5-4-6-9-25)19(2)30-29(35)28-26(32)10-7-11-27(28)36-30/h7,10-17,25,35H,2-6,8-9,18H2,1H3.
What are the key properties of 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol?
2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol has a molecular weight of 504.65 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol is sourced from PubChem (CID 143670109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).