2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid

C18H21NO3S — CID 44630217

IUPAC2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid
SMILESCC1(C)C2CCC13CSN(C(=O)c1ccccc1C(=O)O)C3C2
InChIInChI=1S/C18H21NO3S/c1-17(2)11-7-8-18(17)10-23-19(14(18)9-11)15(20)12-5-3-4-6-13(12)16(21)22/h3-6,11,14H,7-10H2,1-2H3,(H,21,22)
InChIKeyWQQBUPWCENQXFU-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.68
Rot. Bonds2

About 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid

2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid (PubChem CID 44630217) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid
PubChem CID44630217
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid
SMILESCC1(C)C2CCC13CSN(C(=O)c1ccccc1C(=O)O)C3C2
InChIInChI=1S/C18H21NO3S/c1-17(2)11-7-8-18(17)10-23-19(14(18)9-11)15(20)12-5-3-4-6-13(12)16(21)22/h3-6,11,14H,7-10H2,1-2H3,(H,21,22)
InChIKeyWQQBUPWCENQXFU-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
2-cyclopentyl-1-[(1S,5R,7R)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(5-methylthiophen-2-yl)propan-1-one
CID 91002391
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(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
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
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
(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
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
CID 71601707
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
(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

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid?
The IUPAC name of 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid (CID 44630217) is 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid.
What is the SMILES notation for 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid?
The canonical SMILES for 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid is CC1(C)C2CCC13CSN(C(=O)c1ccccc1C(=O)O)C3C2.
What is the InChIKey of 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid?
The InChIKey is WQQBUPWCENQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-17(2)11-7-8-18(17)10-23-19(14(18)9-11)15(20)12-5-3-4-6-13(12)16(21)22/h3-6,11,14H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid?
2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid is sourced from PubChem (CID 44630217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).