2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one

C23H33NOS2 — CID 91002391

IUPAC2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2SC[C@]34CC[C@H](C[C@@H]23)C4(C)C)C2CCCC2)s1
InChIInChI=1S/C23H33NOS2/c1-15-9-10-19(27-15)22(4,16-7-5-6-8-16)20(25)24-18-13-17-11-12-23(18,14-26-24)21(17,2)3/h9-10,16-18H,5-8,11-14H2,1-4H3/t17-,18-,22?,23-/m1/s1
InChIKeyDLCJRSJKDJLNRR-PNQVTGEPSA-N
MW403.66 g/mol
LogP6.19
Rot. Bonds3

About 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one

2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 91002391) has the molecular formula C23H33NOS2 and a molecular weight of 403.66 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one
PubChem CID91002391
Molecular FormulaC23H33NOS2
Molecular Weight403.66 g/mol
Exact Mass403.20
IUPAC Name2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2SC[C@]34CC[C@H](C[C@@H]23)C4(C)C)C2CCCC2)s1
InChIInChI=1S/C23H33NOS2/c1-15-9-10-19(27-15)22(4,16-7-5-6-8-16)20(25)24-18-13-17-11-12-23(18,14-26-24)21(17,2)3/h9-10,16-18H,5-8,11-14H2,1-4H3/t17-,18-,22?,23-/m1/s1
InChIKeyDLCJRSJKDJLNRR-PNQVTGEPSA-N
XLogP6.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.66
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one (CID 91002391) is 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one is Cc1ccc(C(C)(C(=O)N2SC[C@]34CC[C@H](C[C@@H]23)C4(C)C)C2CCCC2)s1.
What is the InChIKey of 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is DLCJRSJKDJLNRR-PNQVTGEPSA-N. The full InChI is InChI=1S/C23H33NOS2/c1-15-9-10-19(27-15)22(4,16-7-5-6-8-16)20(25)24-18-13-17-11-12-23(18,14-26-24)21(17,2)3/h9-10,16-18H,5-8,11-14H2,1-4H3/t17-,18-,22?,23-/m1/s1.
What are the key properties of 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 403.66 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 91002391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).