N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide

C20H19N3O4S2 — CID 35507327

IUPACN'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19N3O4S2/c24-19(21-22-20(25)18-13-14-6-1-2-9-17(14)28-18)15-7-5-8-16(12-15)29(26,27)23-10-3-4-11-23/h1-2,5-9,12-13H,3-4,10-11H2,(H,21,24)(H,22,25)
InChIKeyVRYLVIABPTTWNC-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.76
Rot. Bonds4

About N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide

N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 35507327) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
PubChem CID35507327
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC NameN'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19N3O4S2/c24-19(21-22-20(25)18-13-14-6-1-2-9-17(14)28-18)15-7-5-8-16(12-15)29(26,27)23-10-3-4-11-23/h1-2,5-9,12-13H,3-4,10-11H2,(H,21,24)(H,22,25)
InChIKeyVRYLVIABPTTWNC-UHFFFAOYSA-N
XLogP2.76
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.76
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

N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1H-indole-2-carbohydrazide
CID 9208011
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)pyridine-3-carbohydrazide
CID 46523062
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 32999319
1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 26837613
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 35507212
2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480

Frequently Asked Questions

What is the IUPAC name of N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide (CID 35507327) is N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide is O=C(NNC(=O)c1cc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is VRYLVIABPTTWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c24-19(21-22-20(25)18-13-14-6-1-2-9-17(14)28-18)15-7-5-8-16(12-15)29(26,27)23-10-3-4-11-23/h1-2,5-9,12-13H,3-4,10-11H2,(H,21,24)(H,22,25).
What are the key properties of N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 429.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 35507327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).