5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid

C14H15N3O4S — CID 122058201

IUPAC5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid
SMILESCC1(C)Oc2ccsc2[C@@H](Nc2cnc(C(=O)O)cn2)[C@@H]1O
InChIInChI=1S/C14H15N3O4S/c1-14(2)12(18)10(11-8(21-14)3-4-22-11)17-9-6-15-7(5-16-9)13(19)20/h3-6,10,12,18H,1-2H3,(H,16,17)(H,19,20)/t10-,12+/m1/s1
InChIKeyTVQUEHHUDYGMDP-PWSUYJOCSA-N
MW321.36 g/mol
LogP1.92
Rot. Bonds3

About 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid

5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid (PubChem CID 122058201) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid
PubChem CID122058201
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid
SMILESCC1(C)Oc2ccsc2[C@@H](Nc2cnc(C(=O)O)cn2)[C@@H]1O
InChIInChI=1S/C14H15N3O4S/c1-14(2)12(18)10(11-8(21-14)3-4-22-11)17-9-6-15-7(5-16-9)13(19)20/h3-6,10,12,18H,1-2H3,(H,16,17)(H,19,20)/t10-,12+/m1/s1
InChIKeyTVQUEHHUDYGMDP-PWSUYJOCSA-N
XLogP1.92
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid (CID 122058201) is 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid is CC1(C)Oc2ccsc2[C@@H](Nc2cnc(C(=O)O)cn2)[C@@H]1O.
What is the InChIKey of 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid?
The InChIKey is TVQUEHHUDYGMDP-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-14(2)12(18)10(11-8(21-14)3-4-22-11)17-9-6-15-7(5-16-9)13(19)20/h3-6,10,12,18H,1-2H3,(H,16,17)(H,19,20)/t10-,12+/m1/s1.
What are the key properties of 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid?
5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122058201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).