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

C27H26N2O2S — CID 1169696

IUPAC5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(C)cc3)c3c2sc2c3CCCC2)cc1
InChIInChI=1S/C27H26N2O2S/c1-17-7-11-19(12-8-17)22(30)16-29-24(31)15-28-26(20-13-9-18(2)10-14-20)25-21-5-3-4-6-23(21)32-27(25)29/h7-14H,3-6,15-16H2,1-2H3
InChIKeyUPOJOQKOQBPWTK-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.31
Rot. Bonds4

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

5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1169696) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1169696
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(C)cc3)c3c2sc2c3CCCC2)cc1
InChIInChI=1S/C27H26N2O2S/c1-17-7-11-19(12-8-17)22(30)16-29-24(31)15-28-26(20-13-9-18(2)10-14-20)25-21-5-3-4-6-23(21)32-27(25)29/h7-14H,3-6,15-16H2,1-2H3
InChIKeyUPOJOQKOQBPWTK-UHFFFAOYSA-N
XLogP5.31
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1169696) is 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is Cc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(C)cc3)c3c2sc2c3CCCC2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is UPOJOQKOQBPWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-17-7-11-19(12-8-17)22(30)16-29-24(31)15-28-26(20-13-9-18(2)10-14-20)25-21-5-3-4-6-23(21)32-27(25)29/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 442.58 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1169696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).