[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone

C16H21NO4S — CID 139038459

IUPAC[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C16H21NO4S/c1-10-5-7-21-13(10)14(18)17-12-8-11-4-6-16(12,15(11,2)3)9-22(17,19)20/h5,7,11-12H,4,6,8-9H2,1-3H3/t11-,12-,16-/m1/s1
InChIKeyORERNQHZXLZXQI-XHBSWPGZSA-N
MW323.41 g/mol
LogP2.57
Rot. Bonds1

About [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone

[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 139038459) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone
PubChem CID139038459
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C16H21NO4S/c1-10-5-7-21-13(10)14(18)17-12-8-11-4-6-16(12,15(11,2)3)9-22(17,19)20/h5,7,11-12H,4,6,8-9H2,1-3H3/t11-,12-,16-/m1/s1
InChIKeyORERNQHZXLZXQI-XHBSWPGZSA-N
XLogP2.57
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone (CID 139038459) is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is ORERNQHZXLZXQI-XHBSWPGZSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10-5-7-21-13(10)14(18)17-12-8-11-4-6-16(12,15(11,2)3)9-22(17,19)20/h5,7,11-12H,4,6,8-9H2,1-3H3/t11-,12-,16-/m1/s1.
What are the key properties of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone?
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 323.41 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 139038459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).