1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

C28H32N4O3S — CID 67722295

About 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 67722295) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 67722295
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)NC2CSc3ccccc3N(CC(=O)[C@H]3NCCC4CCCC=C43)C2=O)c1
• InChI: InChI=1S/C28H32N4O3S/c1-18-7-6-9-20(15-18)30-28(35)31-22-17-36-25-12-5-4-11-23(25)32(27(22)34)16-24(33)26-21-10-3-2-8-19(21)13-14-29-26/h4-7,9-12,15,19,22,26,29H,2-3,8,13-14,16-17H2,1H3,(H2,30,31,35)/t19?,22?,26-/m0/s1
• InChIKey: YPPSURMGJFNBIW-ZWNWOPDOSA-N
• XLogP: 4.28
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (CID 67722295) is 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2CSc3ccccc3N(CC(=O)[C@H]3NCCC4CCCC=C43)C2=O)c1.

What is the InChIKey of 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is YPPSURMGJFNBIW-ZWNWOPDOSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-18-7-6-9-20(15-18)30-28(35)31-22-17-36-25-12-5-4-11-23(25)32(27(22)34)16-24(33)26-21-10-3-2-8-19(21)13-14-29-26/h4-7,9-12,15,19,22,26,29H,2-3,8,13-14,16-17H2,1H3,(H2,30,31,35)/t19?,22?,26-/m0/s1.

What are the key properties of 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?

1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 504.66 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67722295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).