[4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone

C25H21N3O2S — CID 71626697

IUPAC[4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESO=C(c1cnccc1Oc1ccc2sccc2c1)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C25H21N3O2S/c29-25(28-13-12-27(18-5-6-18)21-3-1-2-4-22(21)28)20-16-26-11-9-23(20)30-19-7-8-24-17(15-19)10-14-31-24/h1-4,7-11,14-16,18H,5-6,12-13H2
InChIKeyISPYSTMOLGIFAH-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.72
Rot. Bonds4

About [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone

[4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 71626697) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
PubChem CID71626697
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name[4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESO=C(c1cnccc1Oc1ccc2sccc2c1)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C25H21N3O2S/c29-25(28-13-12-27(18-5-6-18)21-3-1-2-4-22(21)28)20-16-26-11-9-23(20)30-19-7-8-24-17(15-19)10-14-31-24/h1-4,7-11,14-16,18H,5-6,12-13H2
InChIKeyISPYSTMOLGIFAH-UHFFFAOYSA-N
XLogP5.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
The IUPAC name of [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 71626697) is [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone.
What is the SMILES notation for [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
The canonical SMILES for [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone is O=C(c1cnccc1Oc1ccc2sccc2c1)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
The InChIKey is ISPYSTMOLGIFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-25(28-13-12-27(18-5-6-18)21-3-1-2-4-22(21)28)20-16-26-11-9-23(20)30-19-7-8-24-17(15-19)10-14-31-24/h1-4,7-11,14-16,18H,5-6,12-13H2.
What are the key properties of [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
[4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 427.53 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-5-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 71626697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).