[(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone

C22H22ClN3O2S — CID 160951559

IUPAC[(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)[C@H]2Cc3cc(Cl)cc(-c4ccnc5ccsc45)c3O2)CC1
InChIInChI=1S/C22H22ClN3O2S/c1-24-15-3-7-26(8-4-15)22(27)19-11-13-10-14(23)12-17(20(13)28-19)16-2-6-25-18-5-9-29-21(16)18/h2,5-6,9-10,12,15,19,24H,3-4,7-8,11H2,1H3/t19-/m1/s1
InChIKeySVVFQOUCHHQBQV-LJQANCHMSA-N
MW427.96 g/mol
LogP4.13
Rot. Bonds3

About [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone

[(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 160951559) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID160951559
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name[(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)[C@H]2Cc3cc(Cl)cc(-c4ccnc5ccsc45)c3O2)CC1
InChIInChI=1S/C22H22ClN3O2S/c1-24-15-3-7-26(8-4-15)22(27)19-11-13-10-14(23)12-17(20(13)28-19)16-2-6-25-18-5-9-29-21(16)18/h2,5-6,9-10,12,15,19,24H,3-4,7-8,11H2,1H3/t19-/m1/s1
InChIKeySVVFQOUCHHQBQV-LJQANCHMSA-N
XLogP4.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone (CID 160951559) is [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)[C@H]2Cc3cc(Cl)cc(-c4ccnc5ccsc45)c3O2)CC1.
What is the InChIKey of [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is SVVFQOUCHHQBQV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-24-15-3-7-26(8-4-15)22(27)19-11-13-10-14(23)12-17(20(13)28-19)16-2-6-25-18-5-9-29-21(16)18/h2,5-6,9-10,12,15,19,24H,3-4,7-8,11H2,1H3/t19-/m1/s1.
What are the key properties of [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
[(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 427.96 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 160951559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).