(5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C22H22ClN3O2S — CID 157156939

IUPAC(5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5ccsc45)c3O2)C1
InChIInChI=1S/C22H22ClN3O2S/c1-25(2)15-4-7-26(12-15)22(27)19-10-13-9-14(23)11-17(20(13)28-19)16-3-6-24-18-5-8-29-21(16)18/h3,5-6,8-9,11,15,19H,4,7,10,12H2,1-2H3
InChIKeyALXNWUJHHDICJW-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.08
Rot. Bonds3

About (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

(5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 157156939) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID157156939
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name(5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5ccsc45)c3O2)C1
InChIInChI=1S/C22H22ClN3O2S/c1-25(2)15-4-7-26(12-15)22(27)19-10-13-9-14(23)11-17(20(13)28-19)16-3-6-24-18-5-8-29-21(16)18/h3,5-6,8-9,11,15,19H,4,7,10,12H2,1-2H3
InChIKeyALXNWUJHHDICJW-UHFFFAOYSA-N
XLogP4.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 157156939) is (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5ccsc45)c3O2)C1.
What is the InChIKey of (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is ALXNWUJHHDICJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-25(2)15-4-7-26(12-15)22(27)19-10-13-9-14(23)11-17(20(13)28-19)16-3-6-24-18-5-8-29-21(16)18/h3,5-6,8-9,11,15,19H,4,7,10,12H2,1-2H3.
What are the key properties of (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 427.96 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 157156939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).