N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide

C21H18ClN3O4S2 — CID 55489045

IUPACN'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)c1ccccc1Cl
InChIInChI=1S/C21H18ClN3O4S2/c22-17-8-4-3-7-16(17)20(26)23-24-21(27)19-18(10-12-30-19)31(28,29)25-11-9-14-5-1-2-6-15(14)13-25/h1-8,10,12H,9,11,13H2,(H,23,26)(H,24,27)
InChIKeyUWPOGUXLUQKVGH-UHFFFAOYSA-N
MW475.98 g/mol
LogP3.22
Rot. Bonds4

About N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide

N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide (PubChem CID 55489045) has the molecular formula C21H18ClN3O4S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide
PubChem CID55489045
Molecular FormulaC21H18ClN3O4S2
Molecular Weight475.98 g/mol
Exact Mass475.04
IUPAC NameN'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)c1ccccc1Cl
InChIInChI=1S/C21H18ClN3O4S2/c22-17-8-4-3-7-16(17)20(26)23-24-21(27)19-18(10-12-30-19)31(28,29)25-11-9-14-5-1-2-6-15(14)13-25/h1-8,10,12H,9,11,13H2,(H,23,26)(H,24,27)
InChIKeyUWPOGUXLUQKVGH-UHFFFAOYSA-N
XLogP3.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.22
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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
N-cyclopentyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 51297984
3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119177536
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502755
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 126775559
cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
CID 55566820
N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 119996353
propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
CID 56536472
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30664840
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 55921727
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 112833779
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-methylthiophene-2-carboxamide
CID 134005763

Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide?
The IUPAC name of N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide (CID 55489045) is N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide?
The canonical SMILES for N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide is O=C(NNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)c1ccccc1Cl.
What is the InChIKey of N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide?
The InChIKey is UWPOGUXLUQKVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S2/c22-17-8-4-3-7-16(17)20(26)23-24-21(27)19-18(10-12-30-19)31(28,29)25-11-9-14-5-1-2-6-15(14)13-25/h1-8,10,12H,9,11,13H2,(H,23,26)(H,24,27).
What are the key properties of N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide?
N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide has a molecular weight of 475.98 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide is sourced from PubChem (CID 55489045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).