5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine

C14H23N5O4S2 — CID 133133878

IUPAC5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)cn1
InChIInChI=1S/C14H23N5O4S2/c1-3-15-14-16-6-11(7-17-14)8-18-4-5-19(24(2,20)21)13-10-25(22,23)9-12(13)18/h6-7,12-13H,3-5,8-10H2,1-2H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyWQQWCGGXEQTLFH-OLZOCXBDSA-N
MW389.50 g/mol
LogP-0.85
Rot. Bonds5

About 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine

5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine (PubChem CID 133133878) has the molecular formula C14H23N5O4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine
PubChem CID133133878
Molecular FormulaC14H23N5O4S2
Molecular Weight389.50 g/mol
Exact Mass389.12
IUPAC Name5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)cn1
InChIInChI=1S/C14H23N5O4S2/c1-3-15-14-16-6-11(7-17-14)8-18-4-5-19(24(2,20)21)13-10-25(22,23)9-12(13)18/h6-7,12-13H,3-5,8-10H2,1-2H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyWQQWCGGXEQTLFH-OLZOCXBDSA-N
XLogP-0.85
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine (CID 133133878) is 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine is CCNc1ncc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)cn1.
What is the InChIKey of 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The InChIKey is WQQWCGGXEQTLFH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23N5O4S2/c1-3-15-14-16-6-11(7-17-14)8-18-4-5-19(24(2,20)21)13-10-25(22,23)9-12(13)18/h6-7,12-13H,3-5,8-10H2,1-2H3,(H,15,16,17)/t12-,13+/m1/s1.
What are the key properties of 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine has a molecular weight of 389.50 g/mol, XLogP of -0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 133133878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).