(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one

C15H19ClN2O2S — CID 156810223

IUPAC(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCC(O)C1)N1CCc2cc(Cl)sc2C1
InChIInChI=1S/C15H19ClN2O2S/c16-14-8-11-3-7-18(10-13(11)21-14)15(20)2-1-5-17-6-4-12(19)9-17/h1-2,8,12,19H,3-7,9-10H2/b2-1+
InChIKeyBNNBNDJYOJPCQX-OWOJBTEDSA-N
MW326.85 g/mol
LogP1.91
Rot. Bonds3

About (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one

(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one (PubChem CID 156810223) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
PubChem CID156810223
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCC(O)C1)N1CCc2cc(Cl)sc2C1
InChIInChI=1S/C15H19ClN2O2S/c16-14-8-11-3-7-18(10-13(11)21-14)15(20)2-1-5-17-6-4-12(19)9-17/h1-2,8,12,19H,3-7,9-10H2/b2-1+
InChIKeyBNNBNDJYOJPCQX-OWOJBTEDSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one (CID 156810223) is (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one is O=C(/C=C/CN1CCC(O)C1)N1CCc2cc(Cl)sc2C1.
What is the InChIKey of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is BNNBNDJYOJPCQX-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-14-8-11-3-7-18(10-13(11)21-14)15(20)2-1-5-17-6-4-12(19)9-17/h1-2,8,12,19H,3-7,9-10H2/b2-1+.
What are the key properties of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 326.85 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 156810223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).