(6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C26H24N2O2S — CID 6548535

About (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 6548535) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 6548535
• Molecular Formula: C26H24N2O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.16
• IUPAC Name: (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1cccs1
• InChI: InChI=1S/C26H24N2O2S/c1-26(2)14-20-23(21(29)15-26)24(22-9-6-12-31-22)28-18-11-10-17(13-19(18)27-20)25(30)16-7-4-3-5-8-16/h3-13,24,27-28H,14-15H2,1-2H3/t24-/m1/s1
• InChIKey: MNLOQRCRYSFXEA-XMMPIXPASA-N
• XLogP: 6.20
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 6548535) is (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1cccs1.

What is the InChIKey of (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is MNLOQRCRYSFXEA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-26(2)14-20-23(21(29)15-26)24(22-9-6-12-31-22)28-18-11-10-17(13-19(18)27-20)25(30)16-7-4-3-5-8-16/h3-13,24,27-28H,14-15H2,1-2H3/t24-/m1/s1.

What are the key properties of (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

(6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 428.56 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6548535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).