2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid

C20H16ClN3O3S — CID 143212411

IUPAC2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(NCC(Cc1nc2c(Cl)cccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C20H16ClN3O3S/c21-13-5-3-6-14-18(13)24-17(23-14)9-12(20(26)27)10-22-19(25)16-8-11-4-1-2-7-15(11)28-16/h1-8,12H,9-10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyHBTBLTVOHVAXQX-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.10
Rot. Bonds6

About 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid

2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 143212411) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid
PubChem CID143212411
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(NCC(Cc1nc2c(Cl)cccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C20H16ClN3O3S/c21-13-5-3-6-14-18(13)24-17(23-14)9-12(20(26)27)10-22-19(25)16-8-11-4-1-2-7-15(11)28-16/h1-8,12H,9-10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyHBTBLTVOHVAXQX-UHFFFAOYSA-N
XLogP4.10
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid (CID 143212411) is 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid is O=C(NCC(Cc1nc2c(Cl)cccc2[nH]1)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is HBTBLTVOHVAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-13-5-3-6-14-18(13)24-17(23-14)9-12(20(26)27)10-22-19(25)16-8-11-4-1-2-7-15(11)28-16/h1-8,12H,9-10H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid?
2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 413.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzothiophene-2-carbonylamino)methyl]-3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 143212411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).