8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one

C22H27N3OS — CID 139384415

IUPAC8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one
SMILESCC(CCCCN1CCc2ccsc2C1)C1=CCC=c2ccc(=O)[nH]c2=N1
InChIInChI=1S/C22H27N3OS/c1-16(19-7-4-6-18-8-9-21(26)24-22(18)23-19)5-2-3-12-25-13-10-17-11-14-27-20(17)15-25/h6-9,11,14,16H,2-5,10,12-13,15H2,1H3,(H,23,24,26)
InChIKeyQPBQIQCOVZGALE-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.99
Rot. Bonds6

About 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one

8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one (PubChem CID 139384415) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one.

Molecular Properties

Compound Name8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one
PubChem CID139384415
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one
SMILESCC(CCCCN1CCc2ccsc2C1)C1=CCC=c2ccc(=O)[nH]c2=N1
InChIInChI=1S/C22H27N3OS/c1-16(19-7-4-6-18-8-9-21(26)24-22(18)23-19)5-2-3-12-25-13-10-17-11-14-27-20(17)15-25/h6-9,11,14,16H,2-5,10,12-13,15H2,1H3,(H,23,24,26)
InChIKeyQPBQIQCOVZGALE-UHFFFAOYSA-N
XLogP2.99
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one?
The IUPAC name of 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one (CID 139384415) is 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one.
What is the SMILES notation for 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one?
The canonical SMILES for 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one is CC(CCCCN1CCc2ccsc2C1)C1=CCC=c2ccc(=O)[nH]c2=N1.
What is the InChIKey of 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one?
The InChIKey is QPBQIQCOVZGALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16(19-7-4-6-18-8-9-21(26)24-22(18)23-19)5-2-3-12-25-13-10-17-11-14-27-20(17)15-25/h6-9,11,14,16H,2-5,10,12-13,15H2,1H3,(H,23,24,26).
What are the key properties of 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one?
8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one has a molecular weight of 381.55 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)hexan-2-yl]-1,6-dihydropyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 139384415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).