2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid

C23H24ClNO5S — CID 10139565

IUPAC2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
SMILESCC(C)(C)CN1C(=O)C(CC(=O)O)SC(c2cccc3c2OCO3)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO5S/c1-23(2,3)11-25-16-8-7-13(24)9-15(16)21(31-18(22(25)28)10-19(26)27)14-5-4-6-17-20(14)30-12-29-17/h4-9,18,21H,10-12H2,1-3H3,(H,26,27)
InChIKeyGUPDFFKDPFJFTN-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.13
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid

2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid (PubChem CID 10139565) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
PubChem CID10139565
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Name2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
SMILESCC(C)(C)CN1C(=O)C(CC(=O)O)SC(c2cccc3c2OCO3)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO5S/c1-23(2,3)11-25-16-8-7-13(24)9-15(16)21(31-18(22(25)28)10-19(26)27)14-5-4-6-17-20(14)30-12-29-17/h4-9,18,21H,10-12H2,1-3H3,(H,26,27)
InChIKeyGUPDFFKDPFJFTN-UHFFFAOYSA-N
XLogP5.13
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic 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 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid (CID 10139565) is 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid is CC(C)(C)CN1C(=O)C(CC(=O)O)SC(c2cccc3c2OCO3)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The InChIKey is GUPDFFKDPFJFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5S/c1-23(2,3)11-25-16-8-7-13(24)9-15(16)21(31-18(22(25)28)10-19(26)27)14-5-4-6-17-20(14)30-12-29-17/h4-9,18,21H,10-12H2,1-3H3,(H,26,27).
What are the key properties of 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid has a molecular weight of 461.97 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 10139565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).