(E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide

C19H18FN3OS — CID 16660974

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2ccc(N)nc2)sc2ccc(F)cc12
InChIInChI=1S/C19H18FN3OS/c1-12-15-9-14(20)5-6-16(15)25-17(12)11-23(2)19(24)8-4-13-3-7-18(21)22-10-13/h3-10H,11H2,1-2H3,(H2,21,22)/b8-4+
InChIKeyBZOYVJSCWYJDDP-XBXARRHUSA-N
MW355.44 g/mol
LogP4.00
Rot. Bonds4

About (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide (PubChem CID 16660974) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide
PubChem CID16660974
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2ccc(N)nc2)sc2ccc(F)cc12
InChIInChI=1S/C19H18FN3OS/c1-12-15-9-14(20)5-6-16(15)25-17(12)11-23(2)19(24)8-4-13-3-7-18(21)22-10-13/h3-10H,11H2,1-2H3,(H2,21,22)/b8-4+
InChIKeyBZOYVJSCWYJDDP-XBXARRHUSA-N
XLogP4.00
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide (CID 16660974) is (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2ccc(N)nc2)sc2ccc(F)cc12.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is BZOYVJSCWYJDDP-XBXARRHUSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-12-15-9-14(20)5-6-16(15)25-17(12)11-23(2)19(24)8-4-13-3-7-18(21)22-10-13/h3-10H,11H2,1-2H3,(H2,21,22)/b8-4+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 355.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 16660974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).