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

C24H31NO5S — CID 175099978

IUPAC3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(OC=CC(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C24H31NO5S/c1-3-5-14-24(4-2)17-25(19-9-7-6-8-10-19)21-12-11-20(30-15-13-23(26)27)16-22(21)31(28,29)18-24/h6-13,15-16,28-29H,3-5,14,17-18H2,1-2H3,(H,26,27)
InChIKeyCBIJHZMDPMPFHU-UHFFFAOYSA-N
MW445.58 g/mol
LogP6.51
Rot. Bonds8

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

3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (PubChem CID 175099978) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 3-[(3-butyl-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-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
PubChem CID175099978
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(OC=CC(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C24H31NO5S/c1-3-5-14-24(4-2)17-25(19-9-7-6-8-10-19)21-12-11-20(30-15-13-23(26)27)16-22(21)31(28,29)18-24/h6-13,15-16,28-29H,3-5,14,17-18H2,1-2H3,(H,26,27)
InChIKeyCBIJHZMDPMPFHU-UHFFFAOYSA-N
XLogP6.51
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-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-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (CID 175099978) is 3-[(3-butyl-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-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-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)c2ccc(OC=CC(=O)O)cc2S(O)(O)C1.
What is the InChIKey of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The InChIKey is CBIJHZMDPMPFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-3-5-14-24(4-2)17-25(19-9-7-6-8-10-19)21-12-11-20(30-15-13-23(26)27)16-22(21)31(28,29)18-24/h6-13,15-16,28-29H,3-5,14,17-18H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
3-[(3-butyl-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 445.58 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-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 175099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).