(4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C20H30N2O2S — CID 70739337

IUPAC(4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H30N2O2S/c1-17(2)10-12-22-14-13-21(19-15-25(23,24)16-20(19)22)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,19-20H,6,9,11-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyHFCKCIXWEJYPAC-VQTJNVASSA-N
MW362.54 g/mol
LogP2.37
Rot. Bonds6

About (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70739337) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70739337
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name(4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H30N2O2S/c1-17(2)10-12-22-14-13-21(19-15-25(23,24)16-20(19)22)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,19-20H,6,9,11-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyHFCKCIXWEJYPAC-VQTJNVASSA-N
XLogP2.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

1-Ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine
CID 2902684
1-Cyclohexyl-4-{1-methyl-2-[(4-methylphenyl)sulfonyl]ethyl}piperazine
CID 3988625
2-Benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359867
2-[4-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)piperazin-1-yl]-N,N-dimethylethanamine
CID 51359864
4-[4-(Cyclopropylmethyl)piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
CID 51360663
4-(4-Benzylpiperazin-1-yl)-2-butyl-1,2-thiazolidine 1,1-dioxide
CID 51359859
4-(4-Hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
CID 51360660
4-(3-Phenylpropyl)-1,4-thiazinane 1,1-dioxide
CID 318457
Piperidine, 4-(ethylsulfonyl)-1-methyl-4-phenyl-, hydrochloride
CID 3063884
2-[4-[1,1-dioxo-2-(2-phenylethyl)-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 51360658
2-(2-Phenylethyl)-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51360664
4-(4-Benzylpiperidin-1-yl)-2-cyclopentyl-1,2-thiazolidine 1,1-dioxide
CID 51360715

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70739337) is (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)=CCN1CCN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is HFCKCIXWEJYPAC-VQTJNVASSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-17(2)10-12-22-14-13-21(19-15-25(23,24)16-20(19)22)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,19-20H,6,9,11-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 362.54 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(3-methylbut-2-enyl)-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70739337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).