6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one

C18H18N2OS — CID 862723

IUPAC6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccccc2)c2c1sc(C)c2C
InChIInChI=1S/C18H18N2OS/c1-4-10-20-15(21)11-19-17(14-8-6-5-7-9-14)16-12(2)13(3)22-18(16)20/h4-9H,1,10-11H2,2-3H3
InChIKeyZLUIIPHOVLCXIY-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.73
Rot. Bonds3

About 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one

6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 862723) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID862723
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccccc2)c2c1sc(C)c2C
InChIInChI=1S/C18H18N2OS/c1-4-10-20-15(21)11-19-17(14-8-6-5-7-9-14)16-12(2)13(3)22-18(16)20/h4-9H,1,10-11H2,2-3H3
InChIKeyZLUIIPHOVLCXIY-UHFFFAOYSA-N
XLogP3.73
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 862723) is 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is C=CCN1C(=O)CN=C(c2ccccc2)c2c1sc(C)c2C.
What is the InChIKey of 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is ZLUIIPHOVLCXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-4-10-20-15(21)11-19-17(14-8-6-5-7-9-14)16-12(2)13(3)22-18(16)20/h4-9H,1,10-11H2,2-3H3.
What are the key properties of 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 310.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 862723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).