3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol

C37H53ClN2O4S3 — CID 142444501

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol (PubChem CID 142444501) has the molecular formula C37H53ClN2O4S3 and a molecular weight of 721.50 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol
• PubChem CID: 142444501
• Molecular Formula: C37H53ClN2O4S3
• Molecular Weight: 721.50 g/mol
• Exact Mass: 720.29
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol
• SMILES: CC/C=C/C(C1SCCCS1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CO
• InChI: InChI=1S/C36H49ClN2O3S3.CH4O/c1-5-7-10-32(36-43-17-8-18-44-36)31-14-11-27(31)21-39-22-28(30-15-13-29(37)19-25(30)9-6-2)23-42-34-16-12-26(20-33(34)39)35(40)38-45(41)24(3)4;1-2/h7,10,12-13,15-16,19-20,24,27-28,31-32,36H,5-6,8-9,11,14,17-18,21-23H2,1-4H3,(H,38,40);2H,1H3/b10-7+
• InChIKey: KLWYBNVZVRUSBI-HCUGZAAXSA-N
• XLogP: 8.49
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.50
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol (CID 142444501) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol is CC/C=C/C(C1SCCCS1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CO.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The InChIKey is KLWYBNVZVRUSBI-HCUGZAAXSA-N. The full InChI is InChI=1S/C36H49ClN2O3S3.CH4O/c1-5-7-10-32(36-43-17-8-18-44-36)31-14-11-27(31)21-39-22-28(30-15-13-29(37)19-25(30)9-6-2)23-42-34-16-12-26(20-33(34)39)35(40)38-45(41)24(3)4;1-2/h7,10,12-13,15-16,19-20,24,27-28,31-32,36H,5-6,8-9,11,14,17-18,21-23H2,1-4H3,(H,38,40);2H,1H3/b10-7+;.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol has a molecular weight of 721.50 g/mol, XLogP of 8.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)pent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol is sourced from PubChem (CID 142444501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).