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

C16H24N2O2S2 — CID 70779331

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccsc1CN1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H24N2O2S2/c1-12-4-7-21-16(12)9-18-6-5-17(8-13-2-3-13)14-10-22(19,20)11-15(14)18/h4,7,13-15H,2-3,5-6,8-11H2,1H3/t14-,15+/m1/s1
InChIKeyBXYUPFLRPMVODW-CABCVRRESA-N
MW340.51 g/mol
LogP1.75
Rot. Bonds4

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

(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70779331) has the molecular formula C16H24N2O2S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70779331
Molecular FormulaC16H24N2O2S2
Molecular Weight340.51 g/mol
Exact Mass340.13
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccsc1CN1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H24N2O2S2/c1-12-4-7-21-16(12)9-18-6-5-17(8-13-2-3-13)14-10-22(19,20)11-15(14)18/h4,7,13-15H,2-3,5-6,8-11H2,1H3/t14-,15+/m1/s1
InChIKeyBXYUPFLRPMVODW-CABCVRRESA-N
XLogP1.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70733606
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone
CID 97458979
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70720056
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 70767673
3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102787300
2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611579
2-[(4aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70717470
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 70741985
[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62068987
2-[(3-methylthiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine
CID 130820043
1-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80552734
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CID 54793852

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70779331) is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-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-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1ccsc1CN1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is BXYUPFLRPMVODW-CABCVRRESA-N. The full InChI is InChI=1S/C16H24N2O2S2/c1-12-4-7-21-16(12)9-18-6-5-17(8-13-2-3-13)14-10-22(19,20)11-15(14)18/h4,7,13-15H,2-3,5-6,8-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 340.51 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70779331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).