(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

C27H32N2O4S — CID 146272106

IUPAC(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(C#N)c(O/C=C/C(=O)O)cc2S(=O)C1
InChIInChI=1S/C27H32N2O4S/c1-3-5-13-27(14-6-4-2)19-29(22-10-8-7-9-11-22)23-16-21(18-28)24(33-15-12-26(30)31)17-25(23)34(32)20-27/h7-12,15-17H,3-6,13-14,19-20H2,1-2H3,(H,30,31)/b15-12+
InChIKeyFPQVRTHZMDJNLY-NTCAYCPXSA-N
MW480.63 g/mol
LogP6.16
Rot. Bonds10

About (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (PubChem CID 146272106) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
PubChem CID146272106
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(C#N)c(O/C=C/C(=O)O)cc2S(=O)C1
InChIInChI=1S/C27H32N2O4S/c1-3-5-13-27(14-6-4-2)19-29(22-10-8-7-9-11-22)23-16-21(18-28)24(33-15-12-26(30)31)17-25(23)34(32)20-27/h7-12,15-17H,3-6,13-14,19-20H2,1-2H3,(H,30,31)/b15-12+
InChIKeyFPQVRTHZMDJNLY-NTCAYCPXSA-N
XLogP6.16
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (CID 146272106) is (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(C#N)c(O/C=C/C(=O)O)cc2S(=O)C1.
What is the InChIKey of (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The InChIKey is FPQVRTHZMDJNLY-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-3-5-13-27(14-6-4-2)19-29(22-10-8-7-9-11-22)23-16-21(18-28)24(33-15-12-26(30)31)17-25(23)34(32)20-27/h7-12,15-17H,3-6,13-14,19-20H2,1-2H3,(H,30,31)/b15-12+.
What are the key properties of (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid has a molecular weight of 480.63 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is sourced from PubChem (CID 146272106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).