4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile

C17H14N4OS — CID 91643501

IUPAC4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCC1OCCc2sccc21
InChIInChI=1S/C17H14N4OS/c18-9-14-17(11-3-1-2-4-13(11)20-21-14)19-10-15-12-6-8-23-16(12)5-7-22-15/h1-4,6,8,15H,5,7,10H2,(H,19,20)
InChIKeyKUKLISLZMFOFFK-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.29
Rot. Bonds3

About 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile

4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile (PubChem CID 91643501) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile
PubChem CID91643501
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCC1OCCc2sccc21
InChIInChI=1S/C17H14N4OS/c18-9-14-17(11-3-1-2-4-13(11)20-21-14)19-10-15-12-6-8-23-16(12)5-7-22-15/h1-4,6,8,15H,5,7,10H2,(H,19,20)
InChIKeyKUKLISLZMFOFFK-UHFFFAOYSA-N
XLogP3.29
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile (CID 91643501) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile is N#Cc1nnc2ccccc2c1NCC1OCCc2sccc21.
What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile?
The InChIKey is KUKLISLZMFOFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c18-9-14-17(11-3-1-2-4-13(11)20-21-14)19-10-15-12-6-8-23-16(12)5-7-22-15/h1-4,6,8,15H,5,7,10H2,(H,19,20).
What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile?
4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 91643501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).