methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C22H23N3O3S — CID 95066088

About methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 95066088) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• PubChem CID: 95066088
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• SMILES: COC(=O)CC1=CC(S[C@@H](C)C(=O)Nc2ccccc2C)=Nc2ccccc2N1
• InChI: InChI=1S/C22H23N3O3S/c1-14-8-4-5-9-17(14)25-22(27)15(2)29-20-12-16(13-21(26)28-3)23-18-10-6-7-11-19(18)24-20/h4-12,15,23H,13H2,1-3H3,(H,25,27)/t15-/m0/s1
• InChIKey: STNPXKFWBZJTQJ-HNNXBMFYSA-N
• XLogP: 4.66
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The IUPAC name of methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 95066088) is methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

What is the SMILES notation for methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The canonical SMILES for methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is COC(=O)CC1=CC(S[C@@H](C)C(=O)Nc2ccccc2C)=Nc2ccccc2N1.

What is the InChIKey of methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The InChIKey is STNPXKFWBZJTQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-8-4-5-9-17(14)25-22(27)15(2)29-20-12-16(13-21(26)28-3)23-18-10-6-7-11-19(18)24-20/h4-12,15,23H,13H2,1-3H3,(H,25,27)/t15-/m0/s1.

What are the key properties of methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 409.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 95066088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).