N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide

C20H17NO3S — CID 167961336

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCCO2)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C20H17NO3S/c22-20(18-11-10-17(25-18)14-6-2-1-3-7-14)21-15-8-4-9-16-19(15)24-13-5-12-23-16/h1-4,6-11H,5,12-13H2,(H,21,22)
InChIKeyAASNQZDNBJEQSB-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.83
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide (PubChem CID 167961336) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide
PubChem CID167961336
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCCO2)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C20H17NO3S/c22-20(18-11-10-17(25-18)14-6-2-1-3-7-14)21-15-8-4-9-16-19(15)24-13-5-12-23-16/h1-4,6-11H,5,12-13H2,(H,21,22)
InChIKeyAASNQZDNBJEQSB-UHFFFAOYSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
N,5-diphenylthiophene-2-carboxamide
CID 3746437
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyiminoacetamide
CID 175477457
N-[(4S)-4-hydroxy-3,4-dihydro-2H-chromen-8-yl]-5-(1H-pyrazol-5-yl)thiophene-2-carboxamide
CID 124736881
N-(2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 47455792
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-phenylimidazole-4-carboxamide
CID 75416226
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 119041204
5-bromo-N-(2-phenylphenyl)thiophene-2-carboxamide
CID 1246451
(1R,2S,3R,4R)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98463451
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 37344996
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 86779974
5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 34272817

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide (CID 167961336) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide is O=C(Nc1cccc2c1OCCCO2)c1ccc(-c2ccccc2)s1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide?
The InChIKey is AASNQZDNBJEQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-20(18-11-10-17(25-18)14-6-2-1-3-7-14)21-15-8-4-9-16-19(15)24-13-5-12-23-16/h1-4,6-11H,5,12-13H2,(H,21,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-phenylthiophene-2-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 4.83, 3 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-6-yl)-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 167961336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).