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

C28H24N3O3S2- — CID 54367406

IUPAC1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole
SMILESCCCc1nc2ccccc2n1Cc1ccc(-c2ccsc2N(C(=O)c2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C28H25N3O3S2/c1-2-8-26-29-24-11-6-7-12-25(24)30(26)19-20-13-15-21(16-14-20)23-17-18-35-28(23)31(36(33)34)27(32)22-9-4-3-5-10-22/h3-7,9-18H,2,8,19H2,1H3,(H,33,34)/p-1
InChIKeyUCHUFPIUSWBCMX-UHFFFAOYSA-M
MW514.65 g/mol
LogP6.21
Rot. Bonds8

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

1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole (PubChem CID 54367406) has the molecular formula C28H24N3O3S2- and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole.

Molecular Properties

Compound Name1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole
PubChem CID54367406
Molecular FormulaC28H24N3O3S2-
Molecular Weight514.65 g/mol
Exact Mass514.13
IUPAC Name1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole
SMILESCCCc1nc2ccccc2n1Cc1ccc(-c2ccsc2N(C(=O)c2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C28H25N3O3S2/c1-2-8-26-29-24-11-6-7-12-25(24)30(26)19-20-13-15-21(16-14-20)23-17-18-35-28(23)31(36(33)34)27(32)22-9-4-3-5-10-22/h3-7,9-18H,2,8,19H2,1H3,(H,33,34)/p-1
InChIKeyUCHUFPIUSWBCMX-UHFFFAOYSA-M
XLogP6.21
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.21
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-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole?
The IUPAC name of 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole (CID 54367406) is 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole.
What is the SMILES notation for 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole?
The canonical SMILES for 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole is CCCc1nc2ccccc2n1Cc1ccc(-c2ccsc2N(C(=O)c2ccccc2)S(=O)[O-])cc1.
What is the InChIKey of 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole?
The InChIKey is UCHUFPIUSWBCMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25N3O3S2/c1-2-8-26-29-24-11-6-7-12-25(24)30(26)19-20-13-15-21(16-14-20)23-17-18-35-28(23)31(36(33)34)27(32)22-9-4-3-5-10-22/h3-7,9-18H,2,8,19H2,1H3,(H,33,34)/p-1.
What are the key properties of 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole?
1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole has a molecular weight of 514.65 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[benzoyl(sulfinato)amino]thiophen-3-yl]phenyl]methyl]-2-propylbenzimidazole is sourced from PubChem (CID 54367406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).