N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide

C21H19NO3S — CID 55388104

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)NCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H19NO3S/c1-14-2-5-16(6-3-14)17-8-11-26-20(17)21(23)22-13-15-4-7-18-19(12-15)25-10-9-24-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,23)
InChIKeyGNZZYLZPDIEHHI-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.42
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide (PubChem CID 55388104) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
PubChem CID55388104
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)NCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H19NO3S/c1-14-2-5-16(6-3-14)17-8-11-26-20(17)21(23)22-13-15-4-7-18-19(12-15)25-10-9-24-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,23)
InChIKeyGNZZYLZPDIEHHI-UHFFFAOYSA-N
XLogP4.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735473
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55751519
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 98623177
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55388170
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27760968
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
3-(4-methylphenyl)-N-prop-2-enylthiophene-2-carboxamide
CID 9399962
N-[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]ethyl]furan-2-carboxamide
CID 38275560

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide (CID 55388104) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide is Cc1ccc(-c2ccsc2C(=O)NCc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide?
The InChIKey is GNZZYLZPDIEHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14-2-5-16(6-3-14)17-8-11-26-20(17)21(23)22-13-15-4-7-18-19(12-15)25-10-9-24-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 55388104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).