ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate

C29H39NO6S — CID 146272052

About ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate

ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate (PubChem CID 146272052) has the molecular formula C29H39NO6S and a molecular weight of 529.70 g/mol. Its IUPAC name is ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• PubChem CID: 146272052
• Molecular Formula: C29H39NO6S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.25
• IUPAC Name: ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(O/C=C\C(=O)OCC)cc2S(=O)(=O)C1
• InChI: InChI=1S/C29H39NO6S/c1-5-8-16-29(17-9-6-2)21-30(23-13-11-10-12-14-23)24-19-25(34-4)26(20-27(24)37(32,33)22-29)36-18-15-28(31)35-7-3/h10-15,18-20H,5-9,16-17,21-22H2,1-4H3/b18-15-
• InChIKey: ZHOHJKZQDCTRBJ-SDXDJHTJSA-N
• XLogP: 6.44
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The IUPAC name of ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate (CID 146272052) is ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(O/C=C\C(=O)OCC)cc2S(=O)(=O)C1.

What is the InChIKey of ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The InChIKey is ZHOHJKZQDCTRBJ-SDXDJHTJSA-N. The full InChI is InChI=1S/C29H39NO6S/c1-5-8-16-29(17-9-6-2)21-30(23-13-11-10-12-14-23)24-19-25(34-4)26(20-27(24)37(32,33)22-29)36-18-15-28(31)35-7-3/h10-15,18-20H,5-9,16-17,21-22H2,1-4H3/b18-15-.

What are the key properties of ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate has a molecular weight of 529.70 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate is sourced from PubChem (CID 146272052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).