4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide

C20H20FN3O2S — CID 38542555

IUPAC4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2N2CCOCC2)sc2cccc(F)c12
InChIInChI=1S/C20H20FN3O2S/c1-13-17-15(21)5-2-6-16(17)27-18(13)20(25)23-12-14-4-3-7-22-19(14)24-8-10-26-11-9-24/h2-7H,8-12H2,1H3,(H,23,25)
InChIKeyPXHXAYUVLZBYBX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.51
Rot. Bonds4

About 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 38542555) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID38542555
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2N2CCOCC2)sc2cccc(F)c12
InChIInChI=1S/C20H20FN3O2S/c1-13-17-15(21)5-2-6-16(17)27-18(13)20(25)23-12-14-4-3-7-22-19(14)24-8-10-26-11-9-24/h2-7H,8-12H2,1H3,(H,23,25)
InChIKeyPXHXAYUVLZBYBX-UHFFFAOYSA-N
XLogP3.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide (CID 38542555) is 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCc2cccnc2N2CCOCC2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PXHXAYUVLZBYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-13-17-15(21)5-2-6-16(17)27-18(13)20(25)23-12-14-4-3-7-22-19(14)24-8-10-26-11-9-24/h2-7H,8-12H2,1H3,(H,23,25).
What are the key properties of 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 38542555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).