2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

C13H13NO5S — CID 139550037

IUPAC2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(CC1COC1)c1cc2oc(=O)c(C(=O)O)cc2s1
InChIInChI=1S/C13H13NO5S/c1-14(4-7-5-18-6-7)11-3-9-10(20-11)2-8(12(15)16)13(17)19-9/h2-3,7H,4-6H2,1H3,(H,15,16)
InChIKeyGAIXWDWOVDBZMY-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.64
Rot. Bonds4

About 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 139550037) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID139550037
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(CC1COC1)c1cc2oc(=O)c(C(=O)O)cc2s1
InChIInChI=1S/C13H13NO5S/c1-14(4-7-5-18-6-7)11-3-9-10(20-11)2-8(12(15)16)13(17)19-9/h2-3,7H,4-6H2,1H3,(H,15,16)
InChIKeyGAIXWDWOVDBZMY-UHFFFAOYSA-N
XLogP1.64
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 139550037) is 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is CN(CC1COC1)c1cc2oc(=O)c(C(=O)O)cc2s1.
What is the InChIKey of 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is GAIXWDWOVDBZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-14(4-7-5-18-6-7)11-3-9-10(20-11)2-8(12(15)16)13(17)19-9/h2-3,7H,4-6H2,1H3,(H,15,16).
What are the key properties of 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 139550037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).