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

C24H28N2OS — CID 3187988

IUPAC5-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C24H28N2OS/c1-5-14-26-20(27)15-25-22(16-10-12-17(13-11-16)24(2,3)4)21-18-8-6-7-9-19(18)28-23(21)26/h5,10-13H,1,6-9,14-15H2,2-4H3
InChIKeyIXQRJKWJHABOGX-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.29
Rot. Bonds3

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

5-(4-tert-butylphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 3187988) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-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-tert-butylphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID3187988
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name5-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C24H28N2OS/c1-5-14-26-20(27)15-25-22(16-10-12-17(13-11-16)24(2,3)4)21-18-8-6-7-9-19(18)28-23(21)26/h5,10-13H,1,6-9,14-15H2,2-4H3
InChIKeyIXQRJKWJHABOGX-UHFFFAOYSA-N
XLogP5.29
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.29
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 5-(4-tert-butylphenyl)-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-tert-butylphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 3187988) is 5-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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(C(C)(C)C)cc2)c2c1sc1c2CCCC1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is IXQRJKWJHABOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-5-14-26-20(27)15-25-22(16-10-12-17(13-11-16)24(2,3)4)21-18-8-6-7-9-19(18)28-23(21)26/h5,10-13H,1,6-9,14-15H2,2-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-tert-butylphenyl)-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 392.57 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-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 3187988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).