7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one

C19H20N2OS — CID 862732

IUPAC7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccccc2C)c2cc(CC)sc21
InChIInChI=1S/C19H20N2OS/c1-4-10-21-17(22)12-20-18(15-9-7-6-8-13(15)3)16-11-14(5-2)23-19(16)21/h4,6-9,11H,1,5,10,12H2,2-3H3
InChIKeyOSGMISUXZUAINC-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.99
Rot. Bonds4

About 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one

7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 862732) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID862732
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccccc2C)c2cc(CC)sc21
InChIInChI=1S/C19H20N2OS/c1-4-10-21-17(22)12-20-18(15-9-7-6-8-13(15)3)16-11-14(5-2)23-19(16)21/h4,6-9,11H,1,5,10,12H2,2-3H3
InChIKeyOSGMISUXZUAINC-UHFFFAOYSA-N
XLogP3.99
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.99
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 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 862732) is 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is C=CCN1C(=O)CN=C(c2ccccc2C)c2cc(CC)sc21.
What is the InChIKey of 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is OSGMISUXZUAINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-4-10-21-17(22)12-20-18(15-9-7-6-8-13(15)3)16-11-14(5-2)23-19(16)21/h4,6-9,11H,1,5,10,12H2,2-3H3.
What are the key properties of 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 324.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 862732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).