1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C19H17ClN2O2S — CID 512395

About 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512395) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
• PubChem CID: 512395
• Molecular Formula: C19H17ClN2O2S
• Molecular Weight: 372.88 g/mol
• Exact Mass: 372.07
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
• SMILES: COc1ccc2sc3c(c2c1)N(Cc1cccc(Cl)c1)CCNC3=O
• InChI: InChI=1S/C19H17ClN2O2S/c1-24-14-5-6-16-15(10-14)17-18(25-16)19(23)21-7-8-22(17)11-12-3-2-4-13(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)
• InChIKey: OGEKFAVMHRFSCC-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.88
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512395) is 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N(Cc1cccc(Cl)c1)CCNC3=O.

What is the InChIKey of 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

The InChIKey is OGEKFAVMHRFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-24-14-5-6-16-15(10-14)17-18(25-16)19(23)21-7-8-22(17)11-12-3-2-4-13(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,21,23).

What are the key properties of 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 372.88 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).