2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid

C20H21N3O3S — CID 119179376

IUPAC2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCCn1c(NC(=O)c2ccccc2SC(C)C(=O)O)nc2ccccc21
InChIInChI=1S/C20H21N3O3S/c1-3-12-23-16-10-6-5-9-15(16)21-20(23)22-18(24)14-8-4-7-11-17(14)27-13(2)19(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyWSAHPYKCDSSRGV-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.26
Rot. Bonds7

About 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119179376) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119179376
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCCn1c(NC(=O)c2ccccc2SC(C)C(=O)O)nc2ccccc21
InChIInChI=1S/C20H21N3O3S/c1-3-12-23-16-10-6-5-9-15(16)21-20(23)22-18(24)14-8-4-7-11-17(14)27-13(2)19(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyWSAHPYKCDSSRGV-UHFFFAOYSA-N
XLogP4.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 40589359
5-bromo-2-fluoro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 31510194
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
2-[5-[(1-propylbenzimidazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487608
1-propyl-N-(1-propylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 35535185
2-amino-3-methyl-N-(1-propylbenzimidazol-2-yl)butanamide
CID 119265100
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
1-methyl-6-oxo-N-(1-propylbenzimidazol-2-yl)pyridazine-3-carboxamide
CID 4879642
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
N-(1-ethylbenzimidazol-2-yl)-2-iodobenzamide
CID 27897993
1-cyclopropyl-2,5-dimethyl-N-(1-propylbenzimidazol-2-yl)pyrrole-3-carboxamide
CID 75401929

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid (CID 119179376) is 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid is CCCn1c(NC(=O)c2ccccc2SC(C)C(=O)O)nc2ccccc21.
What is the InChIKey of 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is WSAHPYKCDSSRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-12-23-16-10-6-5-9-15(16)21-20(23)22-18(24)14-8-4-7-11-17(14)27-13(2)19(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)(H,21,22,24).
What are the key properties of 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 383.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-propylbenzimidazol-2-yl)carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119179376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).