2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

C15H27N3O4S2 — CID 70765075

IUPAC2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCCCSCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H27N3O4S2/c1-4-7-23-9-15(20)18-6-5-17(8-14(19)16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyCWLLSRJRZXMHJT-OLZOCXBDSA-N
MW377.53 g/mol
LogP-0.47
Rot. Bonds6

About 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 70765075) has the molecular formula C15H27N3O4S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID70765075
Molecular FormulaC15H27N3O4S2
Molecular Weight377.53 g/mol
Exact Mass377.14
IUPAC Name2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCCCSCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H27N3O4S2/c1-4-7-23-9-15(20)18-6-5-17(8-14(19)16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyCWLLSRJRZXMHJT-OLZOCXBDSA-N
XLogP-0.47
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 70765075) is 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is CCCSCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is CWLLSRJRZXMHJT-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H27N3O4S2/c1-4-7-23-9-15(20)18-6-5-17(8-14(19)16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 377.53 g/mol, XLogP of -0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70765075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).