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

C21H26N2O2S — CID 70778239

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-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(Cc1ccc3ccccc3c1)CCN2CC1CC1
InChIInChI=1S/C21H26N2O2S/c24-26(25)14-20-21(15-26)23(10-9-22(20)12-16-5-6-16)13-17-7-8-18-3-1-2-4-19(18)11-17/h1-4,7-8,11,16,20-21H,5-6,9-10,12-15H2/t20-,21+/m1/s1
InChIKeyGXBOCFFRZWWREK-RTWAWAEBSA-N
MW370.52 g/mol
LogP2.53
Rot. Bonds4

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

(4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70778239) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70778239
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-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(Cc1ccc3ccccc3c1)CCN2CC1CC1
InChIInChI=1S/C21H26N2O2S/c24-26(25)14-20-21(15-26)23(10-9-22(20)12-16-5-6-16)13-17-7-8-18-3-1-2-4-19(18)11-17/h1-4,7-8,11,16,20-21H,5-6,9-10,12-15H2/t20-,21+/m1/s1
InChIKeyGXBOCFFRZWWREK-RTWAWAEBSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-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)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70778239) is (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-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(Cc1ccc3ccccc3c1)CCN2CC1CC1.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is GXBOCFFRZWWREK-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H26N2O2S/c24-26(25)14-20-21(15-26)23(10-9-22(20)12-16-5-6-16)13-17-7-8-18-3-1-2-4-19(18)11-17/h1-4,7-8,11,16,20-21H,5-6,9-10,12-15H2/t20-,21+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 370.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70778239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).