3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

C24H30ClNO5S — CID 175351071

IUPAC3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(OC=CC(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C24H30ClNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-11,13-15,29-30H,3-5,12,16-17H2,1-2H3,(H,27,28)
InChIKeyBQGWAKFPNWHGNP-UHFFFAOYSA-N
MW480.03 g/mol
LogP7.16
Rot. Bonds8

About 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (PubChem CID 175351071) has the molecular formula C24H30ClNO5S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
PubChem CID175351071
Molecular FormulaC24H30ClNO5S
Molecular Weight480.03 g/mol
Exact Mass479.15
IUPAC Name3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(OC=CC(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C24H30ClNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-11,13-15,29-30H,3-5,12,16-17H2,1-2H3,(H,27,28)
InChIKeyBQGWAKFPNWHGNP-UHFFFAOYSA-N
XLogP7.16
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 57.16
H-Bond Donors ≤ 53
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 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-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 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The IUPAC name of 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (CID 175351071) is 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.
What is the SMILES notation for 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The canonical SMILES for 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(OC=CC(=O)O)cc2S(O)(O)C1.
What is the InChIKey of 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The InChIKey is BQGWAKFPNWHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-11,13-15,29-30H,3-5,12,16-17H2,1-2H3,(H,27,28).
What are the key properties of 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid has a molecular weight of 480.03 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is sourced from PubChem (CID 175351071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).