4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

C15H23NO3S — CID 63748982

IUPAC4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCOC(CCN1C(=O)CCCc2sccc21)OCC
InChIInChI=1S/C15H23NO3S/c1-3-18-15(19-4-2)8-10-16-12-9-11-20-13(12)6-5-7-14(16)17/h9,11,15H,3-8,10H2,1-2H3
InChIKeySSHFAIRNDZXAGJ-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.21
Rot. Bonds7

About 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 63748982) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID63748982
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCOC(CCN1C(=O)CCCc2sccc21)OCC
InChIInChI=1S/C15H23NO3S/c1-3-18-15(19-4-2)8-10-16-12-9-11-20-13(12)6-5-7-14(16)17/h9,11,15H,3-8,10H2,1-2H3
InChIKeySSHFAIRNDZXAGJ-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 63748982) is 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.
What is the SMILES notation for 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is CCOC(CCN1C(=O)CCCc2sccc21)OCC.
What is the InChIKey of 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is SSHFAIRNDZXAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-18-15(19-4-2)8-10-16-12-9-11-20-13(12)6-5-7-14(16)17/h9,11,15H,3-8,10H2,1-2H3.
What are the key properties of 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 297.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 63748982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).