(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C17H27N3O4S — CID 70732352

IUPAC(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCCc1ccc(CN2CCN(C(=O)NCC)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C17H27N3O4S/c1-3-5-13-6-7-14(24-13)10-19-8-9-20(17(21)18-4-2)16-12-25(22,23)11-15(16)19/h6-7,15-16H,3-5,8-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
InChIKeyZXQLDUKSMJGPHB-CVEARBPZSA-N
MW369.49 g/mol
LogP1.24
Rot. Bonds5

About (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70732352) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70732352
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCCc1ccc(CN2CCN(C(=O)NCC)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C17H27N3O4S/c1-3-5-13-6-7-14(24-13)10-19-8-9-20(17(21)18-4-2)16-12-25(22,23)11-15(16)19/h6-7,15-16H,3-5,8-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
InChIKeyZXQLDUKSMJGPHB-CVEARBPZSA-N
XLogP1.24
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70732352) is (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CCCc1ccc(CN2CCN(C(=O)NCC)[C@H]3CS(=O)(=O)C[C@H]32)o1.
What is the InChIKey of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is ZXQLDUKSMJGPHB-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-3-5-13-6-7-14(24-13)10-19-8-9-20(17(21)18-4-2)16-12-25(22,23)11-15(16)19/h6-7,15-16H,3-5,8-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(5-propylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70732352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).