(E)-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-en-1-one

C19H23NO3S — CID 11100045

IUPAC(E)-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-en-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=C/c1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H23NO3S/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/h3-9,15-16H,10-13H2,1-2H3/b9-8+/t15-,16-,19-/m1/s1
InChIKeyRTMQYGVPTDHTSM-NWAUMQMYSA-N
MW345.46 g/mol
LogP3.07
Rot. Bonds2

About (E)-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-en-1-one

(E)-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-en-1-one (PubChem CID 11100045) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (E)-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-en-1-one.

Molecular Properties

Compound Name(E)-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-en-1-one
PubChem CID11100045
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(E)-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-en-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=C/c1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H23NO3S/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/h3-9,15-16H,10-13H2,1-2H3/b9-8+/t15-,16-,19-/m1/s1
InChIKeyRTMQYGVPTDHTSM-NWAUMQMYSA-N
XLogP3.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-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-en-1-one?
The IUPAC name of (E)-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-en-1-one (CID 11100045) is (E)-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-en-1-one.
What is the SMILES notation for (E)-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-en-1-one?
The canonical SMILES for (E)-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-en-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=C/c1ccccc1)[C@@H]3C2.
What is the InChIKey of (E)-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-en-1-one?
The InChIKey is RTMQYGVPTDHTSM-NWAUMQMYSA-N. The full InChI is InChI=1S/C19H23NO3S/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/h3-9,15-16H,10-13H2,1-2H3/b9-8+/t15-,16-,19-/m1/s1.
What are the key properties of (E)-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-en-1-one?
(E)-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-en-1-one has a molecular weight of 345.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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-en-1-one is sourced from PubChem (CID 11100045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).