N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide

C18H14ClNO3S — CID 51278880

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cc3c(cc2Cl)OCCO3)sc2ccccc12
InChIInChI=1S/C18H14ClNO3S/c1-10-11-4-2-3-5-16(11)24-17(10)18(21)20-13-9-15-14(8-12(13)19)22-6-7-23-15/h2-5,8-9H,6-7H2,1H3,(H,20,21)
InChIKeyICPDTCLYVNOAPQ-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.89
Rot. Bonds2

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 51278880) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID51278880
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cc3c(cc2Cl)OCCO3)sc2ccccc12
InChIInChI=1S/C18H14ClNO3S/c1-10-11-4-2-3-5-16(11)24-17(10)18(21)20-13-9-15-14(8-12(13)19)22-6-7-23-15/h2-5,8-9H,6-7H2,1H3,(H,20,21)
InChIKeyICPDTCLYVNOAPQ-UHFFFAOYSA-N
XLogP4.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 39820934
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
CID 9438065
7-chloro-N-(6-chloro-1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 17423477
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78829449
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55460695
methyl 4-methyl-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 8565364
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-methylpyrazine-2-carboxamide
CID 18121973
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylfuran-2-carboxamide
CID 34277217
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55686042
N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 33154115
5-bromo-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)thiophene-3-carboxamide
CID 39821287

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide (CID 51278880) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2cc3c(cc2Cl)OCCO3)sc2ccccc12.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ICPDTCLYVNOAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-10-11-4-2-3-5-16(11)24-17(10)18(21)20-13-9-15-14(8-12(13)19)22-6-7-23-15/h2-5,8-9H,6-7H2,1H3,(H,20,21).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 359.83 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51278880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).