4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide

C21H17FN2O3S — CID 102559387

IUPAC4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3S/c1-11-20(25)24-17-9-15(7-8-18(17)27-11)23-21(26)19-10-16(12(2)28-19)13-3-5-14(22)6-4-13/h3-11H,1-2H3,(H,23,26)(H,24,25)
InChIKeyLZHVJKDMKZMSLN-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.83
Rot. Bonds3

About 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide

4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide (PubChem CID 102559387) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
PubChem CID102559387
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3S/c1-11-20(25)24-17-9-15(7-8-18(17)27-11)23-21(26)19-10-16(12(2)28-19)13-3-5-14(22)6-4-13/h3-11H,1-2H3,(H,23,26)(H,24,25)
InChIKeyLZHVJKDMKZMSLN-UHFFFAOYSA-N
XLogP4.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide with MolForge

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Related Compounds

5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
CID 18090671
5-acetyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiophene-2-carboxamide
CID 9147957
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9145336
3-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129774
4-fluoro-N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]benzamide
CID 46674146
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9145501
4-ethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-propylthiophene-2-carboxamide
CID 9145507
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 43018348
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 45155060
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
CID 46616611

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide (CID 102559387) is 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide is Cc1sc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide?
The InChIKey is LZHVJKDMKZMSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-11-20(25)24-17-9-15(7-8-18(17)27-11)23-21(26)19-10-16(12(2)28-19)13-3-5-14(22)6-4-13/h3-11H,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide?
4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 102559387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).