sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C27H22F2N3NaO4 — CID 67129245

IUPACsodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCCc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+]
InChIInChI=1S/C27H23F2N3O4.Na/c1-2-24-31-26-19(29)9-15(28)10-22(26)32(24)21-5-3-4-18-20(13-36-27(18)21)30-16-6-7-17-14(8-25(33)34)12-35-23(17)11-16;/h3-7,9-11,14,20,30H,2,8,12-13H2,1H3,(H,33,34);/q;+1/p-1/t14-,20-;/m1./s1
InChIKeyKRFYTFUZYKQJHR-DXPOFMJKSA-M
MW513.48 g/mol
LogP1.03
Rot. Bonds6

About sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67129245) has the molecular formula C27H22F2N3NaO4 and a molecular weight of 513.48 g/mol. Its IUPAC name is sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67129245
Molecular FormulaC27H22F2N3NaO4
Molecular Weight513.48 g/mol
Exact Mass513.15
IUPAC Namesodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCCc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+]
InChIInChI=1S/C27H23F2N3O4.Na/c1-2-24-31-26-19(29)9-15(28)10-22(26)32(24)21-5-3-4-18-20(13-36-27(18)21)30-16-6-7-17-14(8-25(33)34)12-35-23(17)11-16;/h3-7,9-11,14,20,30H,2,8,12-13H2,1H3,(H,33,34);/q;+1/p-1/t14-,20-;/m1./s1
InChIKeyKRFYTFUZYKQJHR-DXPOFMJKSA-M
XLogP1.03
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67129245) is sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is CCc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is KRFYTFUZYKQJHR-DXPOFMJKSA-M. The full InChI is InChI=1S/C27H23F2N3O4.Na/c1-2-24-31-26-19(29)9-15(28)10-22(26)32(24)21-5-3-4-18-20(13-36-27(18)21)30-16-6-7-17-14(8-25(33)34)12-35-23(17)11-16;/h3-7,9-11,14,20,30H,2,8,12-13H2,1H3,(H,33,34);/q;+1/p-1/t14-,20-;/m1./s1.
What are the key properties of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 513.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67129245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).