[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone

C18H26N2O5S — CID 70734738

IUPAC[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCN(CC=C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIInChI=1S/C18H26N2O5S/c1-13(2)6-7-19-8-9-20(16-12-26(22,23)11-15(16)19)18(21)17-5-4-14(25-17)10-24-3/h4-6,15-16H,7-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyFTXZGHMNJFAEGF-CVEARBPZSA-N
MW382.48 g/mol
LogP1.32
Rot. Bonds5

About [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone

[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone (PubChem CID 70734738) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone
PubChem CID70734738
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCN(CC=C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIInChI=1S/C18H26N2O5S/c1-13(2)6-7-19-8-9-20(16-12-26(22,23)11-15(16)19)18(21)17-5-4-14(25-17)10-24-3/h4-6,15-16H,7-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyFTXZGHMNJFAEGF-CVEARBPZSA-N
XLogP1.32
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
The IUPAC name of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone (CID 70734738) is [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
The canonical SMILES for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone is COCc1ccc(C(=O)N2CCN(CC=C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)o1.
What is the InChIKey of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
The InChIKey is FTXZGHMNJFAEGF-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13(2)6-7-19-8-9-20(16-12-26(22,23)11-15(16)19)18(21)17-5-4-14(25-17)10-24-3/h4-6,15-16H,7-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone has a molecular weight of 382.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(methoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 70734738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).