(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid

C19H13F2N3O3S — CID 143212470

IUPAC(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(N[C@H](Cc1nc2c(F)cc(F)cc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C19H13F2N3O3S/c20-10-6-11(21)17-12(7-10)22-16(24-17)8-13(19(26)27)23-18(25)15-5-9-3-1-2-4-14(9)28-15/h1-7,13H,8H2,(H,22,24)(H,23,25)(H,26,27)/t13-/m1/s1
InChIKeyJMJCTRKFGJUCBD-CYBMUJFWSA-N
MW401.39 g/mol
LogP3.48
Rot. Bonds5

About (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid

(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 143212470) has the molecular formula C19H13F2N3O3S and a molecular weight of 401.39 g/mol. Its IUPAC name is (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid
PubChem CID143212470
Molecular FormulaC19H13F2N3O3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(N[C@H](Cc1nc2c(F)cc(F)cc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C19H13F2N3O3S/c20-10-6-11(21)17-12(7-10)22-16(24-17)8-13(19(26)27)23-18(25)15-5-9-3-1-2-4-14(9)28-15/h1-7,13H,8H2,(H,22,24)(H,23,25)(H,26,27)/t13-/m1/s1
InChIKeyJMJCTRKFGJUCBD-CYBMUJFWSA-N
XLogP3.48
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid (CID 143212470) is (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid is O=C(N[C@H](Cc1nc2c(F)cc(F)cc2[nH]1)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is JMJCTRKFGJUCBD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H13F2N3O3S/c20-10-6-11(21)17-12(7-10)22-16(24-17)8-13(19(26)27)23-18(25)15-5-9-3-1-2-4-14(9)28-15/h1-7,13H,8H2,(H,22,24)(H,23,25)(H,26,27)/t13-/m1/s1.
What are the key properties of (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid?
(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 401.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzothiophene-2-carbonylamino)-3-(4,6-difluoro-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 143212470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).