(4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C17H21N3O3S — CID 70724648

IUPAC(4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccoc1)CCN2Cc1ccncc1
InChIInChI=1S/C17H21N3O3S/c21-24(22)12-16-17(13-24)20(10-15-3-8-23-11-15)7-6-19(16)9-14-1-4-18-5-2-14/h1-5,8,11,16-17H,6-7,9-10,12-13H2/t16-,17+/m1/s1
InChIKeyWZWUCFMYLWMIRU-SJORKVTESA-N
MW347.44 g/mol
LogP1.16
Rot. Bonds4

About (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70724648) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70724648
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccoc1)CCN2Cc1ccncc1
InChIInChI=1S/C17H21N3O3S/c21-24(22)12-16-17(13-24)20(10-15-3-8-23-11-15)7-6-19(16)9-14-1-4-18-5-2-14/h1-5,8,11,16-17H,6-7,9-10,12-13H2/t16-,17+/m1/s1
InChIKeyWZWUCFMYLWMIRU-SJORKVTESA-N
XLogP1.16
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70724648) is (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccoc1)CCN2Cc1ccncc1.
What is the InChIKey of (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is WZWUCFMYLWMIRU-SJORKVTESA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-24(22)12-16-17(13-24)20(10-15-3-8-23-11-15)7-6-19(16)9-14-1-4-18-5-2-14/h1-5,8,11,16-17H,6-7,9-10,12-13H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 347.44 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70724648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).