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

C14H21NO3S — CID 63748983

IUPAC4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCOC(CN1C(=O)CCCc2sccc21)OCC
InChIInChI=1S/C14H21NO3S/c1-3-17-14(18-4-2)10-15-11-8-9-19-12(11)6-5-7-13(15)16/h8-9,14H,3-7,10H2,1-2H3
InChIKeyMVXIBHWIAJDWOZ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.82
Rot. Bonds6

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

4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 63748983) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID63748983
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCOC(CN1C(=O)CCCc2sccc21)OCC
InChIInChI=1S/C14H21NO3S/c1-3-17-14(18-4-2)10-15-11-8-9-19-12(11)6-5-7-13(15)16/h8-9,14H,3-7,10H2,1-2H3
InChIKeyMVXIBHWIAJDWOZ-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.82
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-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 63748983) is 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.
What is the SMILES notation for 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is CCOC(CN1C(=O)CCCc2sccc21)OCC.
What is the InChIKey of 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is MVXIBHWIAJDWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-17-14(18-4-2)10-15-11-8-9-19-12(11)6-5-7-13(15)16/h8-9,14H,3-7,10H2,1-2H3.
What are the key properties of 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 283.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 63748983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).