(4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate

C23H22N2O5S — CID 4563378

IUPAC(4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OC1CSCC1NC(=O)c1ccccc1
InChIInChI=1S/C23H22N2O5S/c26-20(11-6-12-25-22(28)16-9-4-5-10-17(16)23(25)29)30-19-14-31-13-18(19)24-21(27)15-7-2-1-3-8-15/h1-5,7-10,18-19H,6,11-14H2,(H,24,27)
InChIKeyRAJPRPMKDJYCLH-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.52
Rot. Bonds7

About (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate

(4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 4563378) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID4563378
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OC1CSCC1NC(=O)c1ccccc1
InChIInChI=1S/C23H22N2O5S/c26-20(11-6-12-25-22(28)16-9-4-5-10-17(16)23(25)29)30-19-14-31-13-18(19)24-21(27)15-7-2-1-3-8-15/h1-5,7-10,18-19H,6,11-14H2,(H,24,27)
InChIKeyRAJPRPMKDJYCLH-UHFFFAOYSA-N
XLogP2.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

CID 4344657
CID 4344657
CID 6487552
CID 6487552
CID 6487553
CID 6487553
CID 7959031
CID 7959031
CID 2953906
CID 2953906
CID 3148096
CID 3148096
CID 3986768
CID 3986768
CID 16193335
CID 16193335
CID 24979821
CID 24979821
CID 3471881
CID 3471881
CID 6483859
CID 6483859
CID 3239854
CID 3239854

Frequently Asked Questions

What is the IUPAC name of (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 4563378) is (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate is O=C(CCCN1C(=O)c2ccccc2C1=O)OC1CSCC1NC(=O)c1ccccc1.
What is the InChIKey of (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is RAJPRPMKDJYCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c26-20(11-6-12-25-22(28)16-9-4-5-10-17(16)23(25)29)30-19-14-31-13-18(19)24-21(27)15-7-2-1-3-8-15/h1-5,7-10,18-19H,6,11-14H2,(H,24,27).
What are the key properties of (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
(4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 438.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidothiolan-3-yl) 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 4563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).