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

C19H20N2O2S — CID 862737

IUPAC7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccc(OC)cc2)c2cc(CC)sc21
InChIInChI=1S/C19H20N2O2S/c1-4-10-21-17(22)12-20-18(13-6-8-14(23-3)9-7-13)16-11-15(5-2)24-19(16)21/h4,6-9,11H,1,5,10,12H2,2-3H3
InChIKeyKQORIMLWBZWMHV-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.69
Rot. Bonds5

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

7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 862737) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID862737
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccc(OC)cc2)c2cc(CC)sc21
InChIInChI=1S/C19H20N2O2S/c1-4-10-21-17(22)12-20-18(13-6-8-14(23-3)9-7-13)16-11-15(5-2)24-19(16)21/h4,6-9,11H,1,5,10,12H2,2-3H3
InChIKeyKQORIMLWBZWMHV-UHFFFAOYSA-N
XLogP3.69
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 862737) is 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is C=CCN1C(=O)CN=C(c2ccc(OC)cc2)c2cc(CC)sc21.
What is the InChIKey of 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is KQORIMLWBZWMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-4-10-21-17(22)12-20-18(13-6-8-14(23-3)9-7-13)16-11-15(5-2)24-19(16)21/h4,6-9,11H,1,5,10,12H2,2-3H3.
What are the key properties of 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 340.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 862737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).