[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone

C15H19N5O3S — CID 70752901

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc3n[nH]nc3c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H19N5O3S/c1-2-19-5-6-20(14-9-24(22,23)8-13(14)19)15(21)10-3-4-11-12(7-10)17-18-16-11/h3-4,7,13-14H,2,5-6,8-9H2,1H3,(H,16,17,18)/t13-,14+/m1/s1
InChIKeyRVXFWLJPSSQKHH-KGLIPLIRSA-N
MW349.42 g/mol
LogP-0.10
Rot. Bonds2

About [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone (PubChem CID 70752901) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
PubChem CID70752901
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc3n[nH]nc3c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H19N5O3S/c1-2-19-5-6-20(14-9-24(22,23)8-13(14)19)15(21)10-3-4-11-12(7-10)17-18-16-11/h3-4,7,13-14H,2,5-6,8-9H2,1H3,(H,16,17,18)/t13-,14+/m1/s1
InChIKeyRVXFWLJPSSQKHH-KGLIPLIRSA-N
XLogP-0.10
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone (CID 70752901) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone is CCN1CCN(C(=O)c2ccc3n[nH]nc3c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone?
The InChIKey is RVXFWLJPSSQKHH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-2-19-5-6-20(14-9-24(22,23)8-13(14)19)15(21)10-3-4-11-12(7-10)17-18-16-11/h3-4,7,13-14H,2,5-6,8-9H2,1H3,(H,16,17,18)/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone has a molecular weight of 349.42 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 70752901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).