2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C21H22N2O5S — CID 69314659

IUPAC2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)OC(C)C)cc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C21H22N2O5S/c1-13(2)28-20(26)14-8-9-18(27-3)15(10-14)12-29-21-22-16-6-4-5-7-17(16)23(21)11-19(24)25/h4-10,13H,11-12H2,1-3H3,(H,24,25)
InChIKeyOOTPNUFLNSLWLB-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69314659) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69314659
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)OC(C)C)cc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C21H22N2O5S/c1-13(2)28-20(26)14-8-9-18(27-3)15(10-14)12-29-21-22-16-6-4-5-7-17(16)23(21)11-19(24)25/h4-10,13H,11-12H2,1-3H3,(H,24,25)
InChIKeyOOTPNUFLNSLWLB-UHFFFAOYSA-N
XLogP3.99
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69314659) is 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is COc1ccc(C(=O)OC(C)C)cc1CSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is OOTPNUFLNSLWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-13(2)28-20(26)14-8-9-18(27-3)15(10-14)12-29-21-22-16-6-4-5-7-17(16)23(21)11-19(24)25/h4-10,13H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 414.48 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69314659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).