1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole

C29H26N3O3S2- — CID 54071350

IUPAC1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole
SMILESCCCCc1nc2ccccc2n1Cc1ccc(-c2sccc2N(C(=O)c2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C29H27N3O3S2/c1-2-3-13-27-30-24-11-7-8-12-25(24)31(27)20-21-14-16-22(17-15-21)28-26(18-19-36-28)32(37(34)35)29(33)23-9-5-4-6-10-23/h4-12,14-19H,2-3,13,20H2,1H3,(H,34,35)/p-1
InChIKeyCCFZLIMKZHOVOP-UHFFFAOYSA-M
MW528.68 g/mol
LogP6.60
Rot. Bonds9

About 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole

1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole (PubChem CID 54071350) has the molecular formula C29H26N3O3S2- and a molecular weight of 528.68 g/mol. Its IUPAC name is 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole.

Molecular Properties

Compound Name1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole
PubChem CID54071350
Molecular FormulaC29H26N3O3S2-
Molecular Weight528.68 g/mol
Exact Mass528.14
IUPAC Name1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole
SMILESCCCCc1nc2ccccc2n1Cc1ccc(-c2sccc2N(C(=O)c2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C29H27N3O3S2/c1-2-3-13-27-30-24-11-7-8-12-25(24)31(27)20-21-14-16-22(17-15-21)28-26(18-19-36-28)32(37(34)35)29(33)23-9-5-4-6-10-23/h4-12,14-19H,2-3,13,20H2,1H3,(H,34,35)/p-1
InChIKeyCCFZLIMKZHOVOP-UHFFFAOYSA-M
XLogP6.60
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole?
The IUPAC name of 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole (CID 54071350) is 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole.
What is the SMILES notation for 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole?
The canonical SMILES for 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole is CCCCc1nc2ccccc2n1Cc1ccc(-c2sccc2N(C(=O)c2ccccc2)S(=O)[O-])cc1.
What is the InChIKey of 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole?
The InChIKey is CCFZLIMKZHOVOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N3O3S2/c1-2-3-13-27-30-24-11-7-8-12-25(24)31(27)20-21-14-16-22(17-15-21)28-26(18-19-36-28)32(37(34)35)29(33)23-9-5-4-6-10-23/h4-12,14-19H,2-3,13,20H2,1H3,(H,34,35)/p-1.
What are the key properties of 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole?
1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole has a molecular weight of 528.68 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[benzoyl(sulfinato)amino]thiophen-2-yl]phenyl]methyl]-2-butylbenzimidazole is sourced from PubChem (CID 54071350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).