(3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone

C17H21ClOS — CID 80528899

IUPAC(3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)c1sccc1Cl)(C3)C2
InChIInChI=1S/C17H21ClOS/c1-15-5-11-6-16(2,8-15)10-17(7-11,9-15)14(19)13-12(18)3-4-20-13/h3-4,11H,5-10H2,1-2H3
InChIKeyRUEXMTOTTRJNAX-UHFFFAOYSA-N
MW308.87 g/mol
LogP5.58
Rot. Bonds2

About (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone

(3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone (PubChem CID 80528899) has the molecular formula C17H21ClOS and a molecular weight of 308.87 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone
PubChem CID80528899
Molecular FormulaC17H21ClOS
Molecular Weight308.87 g/mol
Exact Mass308.10
IUPAC Name(3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)c1sccc1Cl)(C3)C2
InChIInChI=1S/C17H21ClOS/c1-15-5-11-6-16(2,8-15)10-17(7-11,9-15)14(19)13-12(18)3-4-20-13/h3-4,11H,5-10H2,1-2H3
InChIKeyRUEXMTOTTRJNAX-UHFFFAOYSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.87
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone 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 (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone (CID 80528899) is (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone is CC12CC3CC(C)(C1)CC(C(=O)c1sccc1Cl)(C3)C2.
What is the InChIKey of (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone?
The InChIKey is RUEXMTOTTRJNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClOS/c1-15-5-11-6-16(2,8-15)10-17(7-11,9-15)14(19)13-12(18)3-4-20-13/h3-4,11H,5-10H2,1-2H3.
What are the key properties of (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone?
(3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone has a molecular weight of 308.87 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanone is sourced from PubChem (CID 80528899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).