(3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol

C26H23ClN2O4S — CID 158759487

IUPAC(3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol
SMILESO[C@@]1(c2cc3nccc(-c4cc(Cl)cc5c4O[C@@H](c4onc6c4CCCC6)C5)c3s2)CCOC1
InChIInChI=1S/C26H23ClN2O4S/c27-15-9-14-10-21(24-17-3-1-2-4-19(17)29-33-24)32-23(14)18(11-15)16-5-7-28-20-12-22(34-25(16)20)26(30)6-8-31-13-26/h5,7,9,11-12,21,30H,1-4,6,8,10,13H2/t21-,26+/m1/s1
InChIKeyIOMCZCJTVCFKLI-RLWLMLJZSA-N
MW495.00 g/mol
LogP5.77
Rot. Bonds3

About (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol

(3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol (PubChem CID 158759487) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol
PubChem CID158759487
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name(3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol
SMILESO[C@@]1(c2cc3nccc(-c4cc(Cl)cc5c4O[C@@H](c4onc6c4CCCC6)C5)c3s2)CCOC1
InChIInChI=1S/C26H23ClN2O4S/c27-15-9-14-10-21(24-17-3-1-2-4-19(17)29-33-24)32-23(14)18(11-15)16-5-7-28-20-12-22(34-25(16)20)26(30)6-8-31-13-26/h5,7,9,11-12,21,30H,1-4,6,8,10,13H2/t21-,26+/m1/s1
InChIKeyIOMCZCJTVCFKLI-RLWLMLJZSA-N
XLogP5.77
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol?
The IUPAC name of (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol (CID 158759487) is (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol.
What is the SMILES notation for (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol?
The canonical SMILES for (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol is O[C@@]1(c2cc3nccc(-c4cc(Cl)cc5c4O[C@@H](c4onc6c4CCCC6)C5)c3s2)CCOC1.
What is the InChIKey of (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol?
The InChIKey is IOMCZCJTVCFKLI-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c27-15-9-14-10-21(24-17-3-1-2-4-19(17)29-33-24)32-23(14)18(11-15)16-5-7-28-20-12-22(34-25(16)20)26(30)6-8-31-13-26/h5,7,9,11-12,21,30H,1-4,6,8,10,13H2/t21-,26+/m1/s1.
What are the key properties of (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol?
(3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol has a molecular weight of 495.00 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol is sourced from PubChem (CID 158759487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).