5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid

C14H17N3O3S — CID 120689094

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCSC3CCCCC32)cn1
InChIInChI=1S/C14H17N3O3S/c18-13(9-7-16-10(8-15-9)14(19)20)17-5-6-21-12-4-2-1-3-11(12)17/h7-8,11-12H,1-6H2,(H,19,20)
InChIKeyPBHTYLKDPAZEPK-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.67
Rot. Bonds2

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid (PubChem CID 120689094) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
PubChem CID120689094
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCSC3CCCCC32)cn1
InChIInChI=1S/C14H17N3O3S/c18-13(9-7-16-10(8-15-9)14(19)20)17-5-6-21-12-4-2-1-3-11(12)17/h7-8,11-12H,1-6H2,(H,19,20)
InChIKeyPBHTYLKDPAZEPK-UHFFFAOYSA-N
XLogP1.67
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid (CID 120689094) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)N2CCSC3CCCCC32)cn1.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid?
The InChIKey is PBHTYLKDPAZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-13(9-7-16-10(8-15-9)14(19)20)17-5-6-21-12-4-2-1-3-11(12)17/h7-8,11-12H,1-6H2,(H,19,20).
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid?
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 120689094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).