(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C20H17ClO3S — CID 143771550

IUPAC(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1sc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2C3CCC(O3)[C@@H]2C1=O
InChIInChI=1S/C20H17ClO3S/c1-9-12(8-15(25-9)10-2-4-11(21)5-3-10)16-19(22)17-13-6-7-14(24-13)18(17)20(16)23/h2-5,8,13-14,16-18H,6-7H2,1H3/t13?,14?,16?,17-,18+
InChIKeyPXTXVVYODJYZQM-DITMGKQQSA-N
MW372.87 g/mol
LogP4.41
Rot. Bonds2

About (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 143771550) has the molecular formula C20H17ClO3S and a molecular weight of 372.87 g/mol. Its IUPAC name is (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID143771550
Molecular FormulaC20H17ClO3S
Molecular Weight372.87 g/mol
Exact Mass372.06
IUPAC Name(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1sc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2C3CCC(O3)[C@@H]2C1=O
InChIInChI=1S/C20H17ClO3S/c1-9-12(8-15(25-9)10-2-4-11(21)5-3-10)16-19(22)17-13-6-7-14(24-13)18(17)20(16)23/h2-5,8,13-14,16-18H,6-7H2,1H3/t13?,14?,16?,17-,18+
InChIKeyPXTXVVYODJYZQM-DITMGKQQSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione 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 (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 143771550) is (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1sc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2C3CCC(O3)[C@@H]2C1=O.
What is the InChIKey of (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is PXTXVVYODJYZQM-DITMGKQQSA-N. The full InChI is InChI=1S/C20H17ClO3S/c1-9-12(8-15(25-9)10-2-4-11(21)5-3-10)16-19(22)17-13-6-7-14(24-13)18(17)20(16)23/h2-5,8,13-14,16-18H,6-7H2,1H3/t13?,14?,16?,17-,18+.
What are the key properties of (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 372.87 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 143771550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).