2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione

C21H21NO5S — CID 11090644

IUPAC2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1=CC(=O)c4ccccc4C1=O)[C@H]3C2
InChIInChI=1S/C21H21NO5S/c1-20(2)12-7-8-21(20)11-28(26,27)22(17(21)9-12)19(25)15-10-16(23)13-5-3-4-6-14(13)18(15)24/h3-6,10,12,17H,7-9,11H2,1-2H3/t12-,17+,21-/m1/s1
InChIKeyBTVSEPCHGNHYRY-LGZJRCCHSA-N
MW399.47 g/mol
LogP2.36
Rot. Bonds1

About 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione

2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione (PubChem CID 11090644) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione
PubChem CID11090644
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1=CC(=O)c4ccccc4C1=O)[C@H]3C2
InChIInChI=1S/C21H21NO5S/c1-20(2)12-7-8-21(20)11-28(26,27)22(17(21)9-12)19(25)15-10-16(23)13-5-3-4-6-14(13)18(15)24/h3-6,10,12,17H,7-9,11H2,1-2H3/t12-,17+,21-/m1/s1
InChIKeyBTVSEPCHGNHYRY-LGZJRCCHSA-N
XLogP2.36
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione with MolForge

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Related Compounds

2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
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]-(2-methoxyphenyl)methanone
CID 146144805
2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione
CID 134927423
2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione
CID 134926673
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
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927019
[(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
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione (CID 11090644) is 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1=CC(=O)c4ccccc4C1=O)[C@H]3C2.
What is the InChIKey of 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione?
The InChIKey is BTVSEPCHGNHYRY-LGZJRCCHSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-20(2)12-7-8-21(20)11-28(26,27)22(17(21)9-12)19(25)15-10-16(23)13-5-3-4-6-14(13)18(15)24/h3-6,10,12,17H,7-9,11H2,1-2H3/t12-,17+,21-/m1/s1.
What are the key properties of 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione?
2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione has a molecular weight of 399.47 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione is sourced from PubChem (CID 11090644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).