N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide

C14H12ClNO3S — CID 17400862

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1cccs1
InChIInChI=1S/C14H12ClNO3S/c15-9-7-11-12(19-5-2-4-18-11)8-10(9)16-14(17)13-3-1-6-20-13/h1,3,6-8H,2,4-5H2,(H,16,17)
InChIKeyYUYWZZAASXCFJY-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.82
Rot. Bonds2

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide (PubChem CID 17400862) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
PubChem CID17400862
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1cccs1
InChIInChI=1S/C14H12ClNO3S/c15-9-7-11-12(19-5-2-4-18-11)8-10(9)16-14(17)13-3-1-6-20-13/h1,3,6-8H,2,4-5H2,(H,16,17)
InChIKeyYUYWZZAASXCFJY-UHFFFAOYSA-N
XLogP3.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 34272817
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 39820921
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9453653
N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
CID 119340340
N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55360579
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylfuran-2-carboxamide
CID 34277217
5-bromo-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)thiophene-3-carboxamide
CID 39821287
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
CID 2427679
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55460695

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide (CID 17400862) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)c1cccs1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
The InChIKey is YUYWZZAASXCFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-9-7-11-12(19-5-2-4-18-11)8-10(9)16-14(17)13-3-1-6-20-13/h1,3,6-8H,2,4-5H2,(H,16,17).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide has a molecular weight of 309.77 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide is sourced from PubChem (CID 17400862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).