2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid

C18H21NO5S — CID 175687904

IUPAC2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
SMILESCC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)c1ccccc1C(=O)O)[C@@H]3C2
InChIInChI=1S/C18H21NO5S/c1-17(2)11-7-8-18(17)10-25(23,24)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)/t11-,14-,18?/m1/s1
InChIKeyUJCSAJNSMWSFHF-XXHWGDKOSA-N
MW363.44 g/mol
LogP2.37
Rot. Bonds2

About 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid

2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid (PubChem CID 175687904) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
PubChem CID175687904
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
SMILESCC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)c1ccccc1C(=O)O)[C@@H]3C2
InChIInChI=1S/C18H21NO5S/c1-17(2)11-7-8-18(17)10-25(23,24)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)/t11-,14-,18?/m1/s1
InChIKeyUJCSAJNSMWSFHF-XXHWGDKOSA-N
XLogP2.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid?
The IUPAC name of 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) is 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid.
What is the SMILES notation for 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid?
The canonical SMILES for 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid is CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)c1ccccc1C(=O)O)[C@@H]3C2.
What is the InChIKey of 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid?
The InChIKey is UJCSAJNSMWSFHF-XXHWGDKOSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-17(2)11-7-8-18(17)10-25(23,24)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)/t11-,14-,18?/m1/s1.
What are the key properties of 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid?
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid is sourced from PubChem (CID 175687904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).