[(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone

C18H22N2O4S2 — CID 72927842

IUPAC[(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(C)s3)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C18H22N2O4S2/c1-12-3-5-14(24-12)9-19-7-8-20(16-11-26(22,23)10-15(16)19)18(21)17-6-4-13(2)25-17/h3-6,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyFMXFTMKOVCRINS-CVEARBPZSA-N
MW394.52 g/mol
LogP2.08
Rot. Bonds3

About [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone

[(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 72927842) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID72927842
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name[(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(C)s3)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C18H22N2O4S2/c1-12-3-5-14(24-12)9-19-7-8-20(16-11-26(22,23)10-15(16)19)18(21)17-6-4-13(2)25-17/h3-6,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyFMXFTMKOVCRINS-CVEARBPZSA-N
XLogP2.08
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone (CID 72927842) is [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(CN2CCN(C(=O)c3ccc(C)s3)[C@H]3CS(=O)(=O)C[C@H]32)o1.
What is the InChIKey of [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is FMXFTMKOVCRINS-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-12-3-5-14(24-12)9-19-7-8-20(16-11-26(22,23)10-15(16)19)18(21)17-6-4-13(2)25-17/h3-6,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone?
[(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 394.52 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 72927842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).