N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

C22H19ClN2O4S — CID 55360579

IUPACN-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19ClN2O4S/c1-13(14-5-7-18-19(12-14)29-9-8-28-18)24-21(26)15-4-6-16(23)17(11-15)25-22(27)20-3-2-10-30-20/h2-7,10-13H,8-9H2,1H3,(H,24,26)(H,25,27)
InChIKeyKRQGWCGOGOKOPH-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.92
Rot. Bonds5

About N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 55360579) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID55360579
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC NameN-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19ClN2O4S/c1-13(14-5-7-18-19(12-14)29-9-8-28-18)24-21(26)15-4-6-16(23)17(11-15)25-22(27)20-3-2-10-30-20/h2-7,10-13H,8-9H2,1H3,(H,24,26)(H,25,27)
InChIKeyKRQGWCGOGOKOPH-UHFFFAOYSA-N
XLogP4.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-[1-(4-propan-2-yloxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55579282
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[2-chloro-5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 43058073
N-[2-chloro-5-[1-(oxolan-2-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 43062296
N-[(2R)-1-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964034
N-[2-chloro-5-(6-methylheptan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 43005371
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
CID 2427679
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
CID 102561133
N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 41152356
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 55360579) is N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is KRQGWCGOGOKOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-13(14-5-7-18-19(12-14)29-9-8-28-18)24-21(26)15-4-6-16(23)17(11-15)25-22(27)20-3-2-10-30-20/h2-7,10-13H,8-9H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 442.92 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55360579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).