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

C14H11BrClNO3S — CID 34272817

IUPAC5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(Br)s1
InChIInChI=1S/C14H11BrClNO3S/c15-13-3-2-12(21-13)14(18)17-9-7-11-10(6-8(9)16)19-4-1-5-20-11/h2-3,6-7H,1,4-5H2,(H,17,18)
InChIKeyFIAXXAVMAFLBPQ-UHFFFAOYSA-N
MW388.67 g/mol
LogP4.58
Rot. Bonds2

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

5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide (PubChem CID 34272817) has the molecular formula C14H11BrClNO3S and a molecular weight of 388.67 g/mol. Its IUPAC name is 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
PubChem CID34272817
Molecular FormulaC14H11BrClNO3S
Molecular Weight388.67 g/mol
Exact Mass386.93
IUPAC Name5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(Br)s1
InChIInChI=1S/C14H11BrClNO3S/c15-13-3-2-12(21-13)14(18)17-9-7-11-10(6-8(9)16)19-4-1-5-20-11/h2-3,6-7H,1,4-5H2,(H,17,18)
InChIKeyFIAXXAVMAFLBPQ-UHFFFAOYSA-N
XLogP4.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
CID 43548159
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
5-bromo-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)thiophene-3-carboxamide
CID 39821287
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
CID 43463570
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
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55460695
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
5-bromo-N-[5-chloro-2-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 55336457
5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809849

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide (CID 34272817) is 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
The InChIKey is FIAXXAVMAFLBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3S/c15-13-3-2-12(21-13)14(18)17-9-7-11-10(6-8(9)16)19-4-1-5-20-11/h2-3,6-7H,1,4-5H2,(H,17,18).
What are the key properties of 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide?
5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide has a molecular weight of 388.67 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide is sourced from PubChem (CID 34272817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).