2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one

C23H33NO3S2 — CID 68969925

IUPAC2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)C2CCCC2)s1
InChIInChI=1S/C23H33NO3S2/c1-15-9-10-19(28-15)22(4,16-7-5-6-8-16)20(25)24-18-13-17-11-12-23(18,21(17,2)3)14-29(24,26)27/h9-10,16-18H,5-8,11-14H2,1-4H3/t17-,18-,22?,23-/m1/s1
InChIKeyZXXFCAJLYSGSPA-PNQVTGEPSA-N
MW435.66 g/mol
LogP4.87
Rot. Bonds3

About 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-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-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 68969925) has the molecular formula C23H33NO3S2 and a molecular weight of 435.66 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-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-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one
PubChem CID68969925
Molecular FormulaC23H33NO3S2
Molecular Weight435.66 g/mol
Exact Mass435.19
IUPAC Name2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)C2CCCC2)s1
InChIInChI=1S/C23H33NO3S2/c1-15-9-10-19(28-15)22(4,16-7-5-6-8-16)20(25)24-18-13-17-11-12-23(18,21(17,2)3)14-29(24,26)27/h9-10,16-18H,5-8,11-14H2,1-4H3/t17-,18-,22?,23-/m1/s1
InChIKeyZXXFCAJLYSGSPA-PNQVTGEPSA-N
XLogP4.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-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-3,3-dioxo-3λ6-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-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one (CID 68969925) is 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-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-3,3-dioxo-3λ6-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-3,3-dioxo-3λ6-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)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)C2CCCC2)s1.
What is the InChIKey of 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is ZXXFCAJLYSGSPA-PNQVTGEPSA-N. The full InChI is InChI=1S/C23H33NO3S2/c1-15-9-10-19(28-15)22(4,16-7-5-6-8-16)20(25)24-18-13-17-11-12-23(18,21(17,2)3)14-29(24,26)27/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-3,3-dioxo-3λ6-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-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 435.66 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 68969925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).