1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione

C14H20N4O5S — CID 70730717

IUPAC1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCN1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H20N4O5S/c1-16-6-7-18(11-9-24(22,23)8-10(11)16)13(20)3-5-17-4-2-12(19)15-14(17)21/h2,4,10-11H,3,5-9H2,1H3,(H,15,19,21)/t10-,11+/m1/s1
InChIKeyOERCFUHCRPZUHC-MNOVXSKESA-N
MW356.40 g/mol
LogP-2.13
Rot. Bonds3

About 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 70730717) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID70730717
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCN1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H20N4O5S/c1-16-6-7-18(11-9-24(22,23)8-10(11)16)13(20)3-5-17-4-2-12(19)15-14(17)21/h2,4,10-11H,3,5-9H2,1H3,(H,15,19,21)/t10-,11+/m1/s1
InChIKeyOERCFUHCRPZUHC-MNOVXSKESA-N
XLogP-2.13
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 70730717) is 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione is CN1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is OERCFUHCRPZUHC-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-16-6-7-18(11-9-24(22,23)8-10(11)16)13(20)3-5-17-4-2-12(19)15-14(17)21/h2,4,10-11H,3,5-9H2,1H3,(H,15,19,21)/t10-,11+/m1/s1.
What are the key properties of 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 356.40 g/mol, XLogP of -2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70730717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).