N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C14H15BrN2O3S3 — CID 26968592

IUPACN'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(Br)s1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H15BrN2O3S3/c15-12-6-7-13(22-12)23(19,20)17-16-14(18)11-8-9-4-2-1-3-5-10(9)21-11/h6-8,17H,1-5H2,(H,16,18)
InChIKeyFGXHSFVZHJEOSF-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.46
Rot. Bonds4

About N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 26968592) has the molecular formula C14H15BrN2O3S3 and a molecular weight of 435.39 g/mol. Its IUPAC name is N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID26968592
Molecular FormulaC14H15BrN2O3S3
Molecular Weight435.39 g/mol
Exact Mass433.94
IUPAC NameN'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(Br)s1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H15BrN2O3S3/c15-12-6-7-13(22-12)23(19,20)17-16-14(18)11-8-9-4-2-1-3-5-10(9)21-11/h6-8,17H,1-5H2,(H,16,18)
InChIKeyFGXHSFVZHJEOSF-UHFFFAOYSA-N
XLogP3.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 60585446
N'-[3-(trifluoromethoxy)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31777309
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26952094
(5-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 63492515
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 30782322
N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24510084
N'-(5-bromothiophen-2-yl)sulfonyl-4-methylbenzohydrazide
CID 8616801
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 26968592) is N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(NNS(=O)(=O)c1ccc(Br)s1)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is FGXHSFVZHJEOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S3/c15-12-6-7-13(22-12)23(19,20)17-16-14(18)11-8-9-4-2-1-3-5-10(9)21-11/h6-8,17H,1-5H2,(H,16,18).
What are the key properties of N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 435.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 26968592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).