5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C21H22N2O2S — CID 1169715

IUPAC5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C21H22N2O2S/c1-3-12-23-18(24)13-22-20(14-8-10-15(25-2)11-9-14)19-16-6-4-5-7-17(16)26-21(19)23/h3,8-11H,1,4-7,12-13H2,2H3
InChIKeyQOWAUEYSCQXLKG-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.01
Rot. Bonds4

About 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1169715) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1169715
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C21H22N2O2S/c1-3-12-23-18(24)13-22-20(14-8-10-15(25-2)11-9-14)19-16-6-4-5-7-17(16)26-21(19)23/h3,8-11H,1,4-7,12-13H2,2H3
InChIKeyQOWAUEYSCQXLKG-UHFFFAOYSA-N
XLogP4.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.01
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 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1169715) is 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is C=CCN1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is QOWAUEYSCQXLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-12-23-18(24)13-22-20(14-8-10-15(25-2)11-9-14)19-16-6-4-5-7-17(16)26-21(19)23/h3,8-11H,1,4-7,12-13H2,2H3.
What are the key properties of 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 366.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1169715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).