(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

C22H17FN2O3S — CID 46552434

IUPAC(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC1Oc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4F)s3)cc2NC1=O
InChIInChI=1S/C22H17FN2O3S/c1-13-22(27)25-18-12-14(6-9-19(18)28-13)24-21(26)11-8-15-7-10-20(29-15)16-4-2-3-5-17(16)23/h2-13H,1H3,(H,24,26)(H,25,27)/b11-8+
InChIKeySQIYWEOPZJJJBK-DHZHZOJOSA-N
MW408.45 g/mol
LogP4.93
Rot. Bonds4

About (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 46552434) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID46552434
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC1Oc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4F)s3)cc2NC1=O
InChIInChI=1S/C22H17FN2O3S/c1-13-22(27)25-18-12-14(6-9-19(18)28-13)24-21(26)11-8-15-7-10-20(29-15)16-4-2-3-5-17(16)23/h2-13H,1H3,(H,24,26)(H,25,27)/b11-8+
InChIKeySQIYWEOPZJJJBK-DHZHZOJOSA-N
XLogP4.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46509280
(Z)-3-(2-fluorophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enamide
CID 60575706
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46520996
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9146061
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9147398
(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9146461
1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea
CID 129366717

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 46552434) is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is CC1Oc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4F)s3)cc2NC1=O.
What is the InChIKey of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is SQIYWEOPZJJJBK-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-13-22(27)25-18-12-14(6-9-19(18)28-13)24-21(26)11-8-15-7-10-20(29-15)16-4-2-3-5-17(16)23/h2-13H,1H3,(H,24,26)(H,25,27)/b11-8+.
What are the key properties of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 408.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 46552434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).