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

C19H21NO3S — CID 11336847

IUPAC1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C#Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H21NO3S/c1-18(2)15-10-11-19(18)13-24(22,23)20(16(19)12-15)17(21)9-8-14-6-4-3-5-7-14/h3-7,15-16H,10-13H2,1-2H3/t15-,16-,19-/m1/s1
InChIKeyNMPANSDKZYSGPM-GPMSIDNRSA-N
MW343.45 g/mol
LogP2.40
Rot. Bonds

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

1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one (PubChem CID 11336847) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
PubChem CID11336847
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C#Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H21NO3S/c1-18(2)15-10-11-19(18)13-24(22,23)20(16(19)12-15)17(21)9-8-14-6-4-3-5-7-14/h3-7,15-16H,10-13H2,1-2H3/t15-,16-,19-/m1/s1
InChIKeyNMPANSDKZYSGPM-GPMSIDNRSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one (CID 11336847) is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C#Cc1ccccc1)[C@@H]3C2.
What is the InChIKey of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is NMPANSDKZYSGPM-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-18(2)15-10-11-19(18)13-24(22,23)20(16(19)12-15)17(21)9-8-14-6-4-3-5-7-14/h3-7,15-16H,10-13H2,1-2H3/t15-,16-,19-/m1/s1.
What are the key properties of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one?
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 343.45 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 11336847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).