(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide

C23H23FN4O2S — CID 156500202

IUPAC(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)sc2c(F)cccc12
InChIInChI=1S/C23H23FN4O2S/c1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14/h3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30)/b9-6+/t18-/m0/s1
InChIKeyKWJIWSLXDNCQLX-YOCVDRLZSA-N
MW438.53 g/mol
LogP3.63
Rot. Bonds4

About (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide

(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide (PubChem CID 156500202) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide
PubChem CID156500202
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)sc2c(F)cccc12
InChIInChI=1S/C23H23FN4O2S/c1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14/h3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30)/b9-6+/t18-/m0/s1
InChIKeyKWJIWSLXDNCQLX-YOCVDRLZSA-N
XLogP3.63
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide 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 (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide (CID 156500202) is (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)sc2c(F)cccc12.
What is the InChIKey of (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is KWJIWSLXDNCQLX-YOCVDRLZSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14/h3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30)/b9-6+/t18-/m0/s1.
What are the key properties of (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide?
(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 156500202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).