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

C20H25NO3S — CID 10713500

IUPAC(E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2[C@@H]3C[C@@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C20H25NO3S/c1-14-4-6-15(7-5-14)8-9-18(22)21-17-12-16-10-11-20(17,19(16,2)3)13-25(21,23)24/h4-9,16-17H,10-13H2,1-3H3/b9-8+/t16-,17+,20-/m0/s1
InChIKeyTXOAVQJLPQOOEI-IAQSFYBOSA-N
MW359.49 g/mol
LogP3.38
Rot. Bonds2

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

(E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 10713500) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID10713500
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2[C@@H]3C[C@@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C20H25NO3S/c1-14-4-6-15(7-5-14)8-9-18(22)21-17-12-16-10-11-20(17,19(16,2)3)13-25(21,23)24/h4-9,16-17H,10-13H2,1-3H3/b9-8+/t16-,17+,20-/m0/s1
InChIKeyTXOAVQJLPQOOEI-IAQSFYBOSA-N
XLogP3.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one with MolForge

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Related Compounds

1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 138113678
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbut-2-en-1-one
CID 162473195
2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
CID 91063474
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
[(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
(E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one
CID 59026509
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 14545918
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-methoxyphenyl)methanone
CID 146144805
(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 11727932
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
CID 71148886
(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
CID 134920672

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 10713500) is (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2[C@@H]3C[C@@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)cc1.
What is the InChIKey of (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is TXOAVQJLPQOOEI-IAQSFYBOSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-4-6-15(7-5-14)8-9-18(22)21-17-12-16-10-11-20(17,19(16,2)3)13-25(21,23)24/h4-9,16-17H,10-13H2,1-3H3/b9-8+/t16-,17+,20-/m0/s1.
What are the key properties of (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 359.49 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 10713500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).