N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide

C22H22N4O3S2 — CID 4732104

IUPACN'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide
SMILESCCCn1c(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)s2)nc2ccccc21
InChIInChI=1S/C22H22N4O3S2/c1-3-14-26-18-7-5-4-6-17(18)23-21(26)19-12-13-20(30-19)22(27)24-25-31(28,29)16-10-8-15(2)9-11-16/h4-13,25H,3,14H2,1-2H3,(H,24,27)
InChIKeyXPOWLVLJJHSIHX-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.11
Rot. Bonds7

About N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide

N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide (PubChem CID 4732104) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide
PubChem CID4732104
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide
SMILESCCCn1c(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)s2)nc2ccccc21
InChIInChI=1S/C22H22N4O3S2/c1-3-14-26-18-7-5-4-6-17(18)23-21(26)19-12-13-20(30-19)22(27)24-25-31(28,29)16-10-8-15(2)9-11-16/h4-13,25H,3,14H2,1-2H3,(H,24,27)
InChIKeyXPOWLVLJJHSIHX-UHFFFAOYSA-N
XLogP4.11
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide (CID 4732104) is N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide is CCCn1c(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)s2)nc2ccccc21.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
The InChIKey is XPOWLVLJJHSIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-3-14-26-18-7-5-4-6-17(18)23-21(26)19-12-13-20(30-19)22(27)24-25-31(28,29)16-10-8-15(2)9-11-16/h4-13,25H,3,14H2,1-2H3,(H,24,27).
What are the key properties of N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide has a molecular weight of 454.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-5-(1-propylbenzimidazol-2-yl)thiophene-2-carbohydrazide is sourced from PubChem (CID 4732104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).