N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide

C12H13FN2O3S — CID 170345357

IUPACN-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide
SMILESCOc1c(F)cc(N)c2c1SCC(NC(C)=O)C2=O
InChIInChI=1S/C12H13FN2O3S/c1-5(16)15-8-4-19-12-9(10(8)17)7(14)3-6(13)11(12)18-2/h3,8H,4,14H2,1-2H3,(H,15,16)
InChIKeyHYTZNLRPEJRUNN-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.21
Rot. Bonds2

About N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide

N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide (PubChem CID 170345357) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide
PubChem CID170345357
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC NameN-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide
SMILESCOc1c(F)cc(N)c2c1SCC(NC(C)=O)C2=O
InChIInChI=1S/C12H13FN2O3S/c1-5(16)15-8-4-19-12-9(10(8)17)7(14)3-6(13)11(12)18-2/h3,8H,4,14H2,1-2H3,(H,15,16)
InChIKeyHYTZNLRPEJRUNN-UHFFFAOYSA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
CID 176899530
N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide
CID 170345405
N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide
CID 169359621
N-[2-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]acetamide
CID 131974418
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
6-amino-4-fluoro-2,3-dimethoxybenzoic acid
CID 84783720
methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
CID 541129
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
5-amino-7-fluoro-8-methyl-3-(methylamino)-2,3-dihydrochromen-4-one
CID 170345383
3-bromo-5-fluoro-2,4-dimethoxyaniline
CID 84803833

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide?
The IUPAC name of N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide (CID 170345357) is N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide.
What is the SMILES notation for N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide?
The canonical SMILES for N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide is COc1c(F)cc(N)c2c1SCC(NC(C)=O)C2=O.
What is the InChIKey of N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide?
The InChIKey is HYTZNLRPEJRUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-5(16)15-8-4-19-12-9(10(8)17)7(14)3-6(13)11(12)18-2/h3,8H,4,14H2,1-2H3,(H,15,16).
What are the key properties of N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide?
N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide has a molecular weight of 284.31 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-7-fluoro-8-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)acetamide is sourced from PubChem (CID 170345357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).