3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

C14H19NO5S — CID 78991972

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCOc1c(C)cnc(CC2(C(=O)O)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C14H19NO5S/c1-9-7-15-11(10(2)12(9)20-3)6-14(13(16)17)4-5-21(18,19)8-14/h7H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyQKTRMEVGOPNZNS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.14
Rot. Bonds4

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 78991972) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID78991972
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCOc1c(C)cnc(CC2(C(=O)O)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C14H19NO5S/c1-9-7-15-11(10(2)12(9)20-3)6-14(13(16)17)4-5-21(18,19)8-14/h7H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyQKTRMEVGOPNZNS-UHFFFAOYSA-N
XLogP1.14
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (CID 78991972) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is COc1c(C)cnc(CC2(C(=O)O)CCS(=O)(=O)C2)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is QKTRMEVGOPNZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-7-15-11(10(2)12(9)20-3)6-14(13(16)17)4-5-21(18,19)8-14/h7H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 78991972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).