2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid

C23H29NO5S — CID 18442481

IUPAC2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(OCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H29NO5S/c1-3-5-13-23(4-2)16-24(18-9-7-6-8-10-18)20-12-11-19(29-15-22(25)26)14-21(20)30(27,28)17-23/h6-12,14H,3-5,13,15-17H2,1-2H3,(H,25,26)
InChIKeyBEOQLDQWLDZUSJ-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.66
Rot. Bonds8

About 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid

2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid (PubChem CID 18442481) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
PubChem CID18442481
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(OCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H29NO5S/c1-3-5-13-23(4-2)16-24(18-9-7-6-8-10-18)20-12-11-19(29-15-22(25)26)14-21(20)30(27,28)17-23/h6-12,14H,3-5,13,15-17H2,1-2H3,(H,25,26)
InChIKeyBEOQLDQWLDZUSJ-UHFFFAOYSA-N
XLogP4.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
The IUPAC name of 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid (CID 18442481) is 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
The canonical SMILES for 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid is CCCCC1(CC)CN(c2ccccc2)c2ccc(OCC(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
The InChIKey is BEOQLDQWLDZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-3-5-13-23(4-2)16-24(18-9-7-6-8-10-18)20-12-11-19(29-15-22(25)26)14-21(20)30(27,28)17-23/h6-12,14H,3-5,13,15-17H2,1-2H3,(H,25,26).
What are the key properties of 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid has a molecular weight of 431.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid is sourced from PubChem (CID 18442481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).