N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C19H16FNO3S — CID 60567375

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCCCO3)sc2ccc(F)cc12
InChIInChI=1S/C19H16FNO3S/c1-11-14-9-12(20)3-6-17(14)25-18(11)19(22)21-13-4-5-15-16(10-13)24-8-2-7-23-15/h3-6,9-10H,2,7-8H2,1H3,(H,21,22)
InChIKeyHGYFZYOEKNJGIV-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.76
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 60567375) has the molecular formula C19H16FNO3S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID60567375
Molecular FormulaC19H16FNO3S
Molecular Weight357.41 g/mol
Exact Mass357.08
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCCCO3)sc2ccc(F)cc12
InChIInChI=1S/C19H16FNO3S/c1-11-14-9-12(20)3-6-17(14)25-18(11)19(22)21-13-4-5-15-16(10-13)24-8-2-7-23-15/h3-6,9-10H,2,7-8H2,1H3,(H,21,22)
InChIKeyHGYFZYOEKNJGIV-UHFFFAOYSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
CID 30501354
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxamide
CID 61092118
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide
CID 60567376
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
CID 9438065
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111486185
2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide
CID 56798549
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
N-cyclopropyl-4-[2-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)hydrazinyl]benzenesulfonamide
CID 56503522
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 75396049
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
CID 78906680
N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229512

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 60567375) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)OCCCO3)sc2ccc(F)cc12.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is HGYFZYOEKNJGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3S/c1-11-14-9-12(20)3-6-17(14)25-18(11)19(22)21-13-4-5-15-16(10-13)24-8-2-7-23-15/h3-6,9-10H,2,7-8H2,1H3,(H,21,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60567375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).