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

C18H21N3O4S — CID 70746105

IUPAC[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H21N3O4S/c1-13-15(4-8-25-13)18(22)21-7-6-20(10-14-3-2-5-19-9-14)16-11-26(23,24)12-17(16)21/h2-5,8-9,16-17H,6-7,10-12H2,1H3/t16-,17+/m1/s1
InChIKeyDACZFDOFNGPNQJ-SJORKVTESA-N
MW375.45 g/mol
LogP1.11
Rot. Bonds3

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

[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 70746105) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone
PubChem CID70746105
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H21N3O4S/c1-13-15(4-8-25-13)18(22)21-7-6-20(10-14-3-2-5-19-9-14)16-11-26(23,24)12-17(16)21/h2-5,8-9,16-17H,6-7,10-12H2,1H3/t16-,17+/m1/s1
InChIKeyDACZFDOFNGPNQJ-SJORKVTESA-N
XLogP1.11
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-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

Related Compounds

1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70754721
tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896535
3-[2-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 72928738
(4aS,7aR)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 164642087
(4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742901
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2-oxazol-3-yl)methanone
CID 70713375
(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 124793090
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
CID 70772016
(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 156604128
(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124779706

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone (CID 70746105) is [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is DACZFDOFNGPNQJ-SJORKVTESA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-15(4-8-25-13)18(22)21-7-6-20(10-14-3-2-5-19-9-14)16-11-26(23,24)12-17(16)21/h2-5,8-9,16-17H,6-7,10-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 375.45 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 70746105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).