3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide

C37H53ClN2O4S3 — CID 142443986

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide (PubChem CID 142443986) 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)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide
• PubChem CID: 142443986
• 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)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide
• SMILES: CC/C=C/C(O)(C1SCCCS1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21.CNS(=O)C(C)C
• InChI: InChI=1S/C33H42ClNO3S2.C4H11NOS/c1-3-5-14-33(37,32-39-15-6-16-40-32)29-12-9-25(29)19-35-20-26(28-11-10-27(34)18-24(28)7-4-2)22-38-31-13-8-23(21-36)17-30(31)35;1-4(2)7(6)5-3/h5,8,10-11,13-14,17-18,21,25-26,29,32,37H,3-4,6-7,9,12,15-16,19-20,22H2,1-2H3;4-5H,1-3H3/b14-5+
• InChIKey: FKSDOBTTZQDTGK-OCSIRBNJSA-N
• XLogP: 8.29
• 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	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide (CID 142443986) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide is CC/C=C/C(O)(C1SCCCS1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21.CNS(=O)C(C)C.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide?

The InChIKey is FKSDOBTTZQDTGK-OCSIRBNJSA-N. The full InChI is InChI=1S/C33H42ClNO3S2.C4H11NOS/c1-3-5-14-33(37,32-39-15-6-16-40-32)29-12-9-25(29)19-35-20-26(28-11-10-27(34)18-24(28)7-4-2)22-38-31-13-8-23(21-36)17-30(31)35;1-4(2)7(6)5-3/h5,8,10-11,13-14,17-18,21,25-26,29,32,37H,3-4,6-7,9,12,15-16,19-20,22H2,1-2H3;4-5H,1-3H3/b14-5+;.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide?

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(1,3-dithian-2-yl)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide has a molecular weight of 721.50 g/mol, XLogP of 8.29, 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)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;N-methylpropane-2-sulfinamide is sourced from PubChem (CID 142443986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).