1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one

C18H27N3O4S — CID 70704689

IUPAC1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCCCN1CCN(C(=O)CCn2c(C)cccc2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O4S/c1-3-8-19-10-11-21(16-13-26(24,25)12-15(16)19)18(23)7-9-20-14(2)5-4-6-17(20)22/h4-6,15-16H,3,7-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyNNFVXHFWNUZTFC-CVEARBPZSA-N
MW381.50 g/mol
LogP0.27
Rot. Bonds5

About 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one

1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one (PubChem CID 70704689) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one
PubChem CID70704689
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCCCN1CCN(C(=O)CCn2c(C)cccc2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O4S/c1-3-8-19-10-11-21(16-13-26(24,25)12-15(16)19)18(23)7-9-20-14(2)5-4-6-17(20)22/h4-6,15-16H,3,7-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyNNFVXHFWNUZTFC-CVEARBPZSA-N
XLogP0.27
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one (CID 70704689) is 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one is CCCN1CCN(C(=O)CCn2c(C)cccc2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The InChIKey is NNFVXHFWNUZTFC-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-3-8-19-10-11-21(16-13-26(24,25)12-15(16)19)18(23)7-9-20-14(2)5-4-6-17(20)22/h4-6,15-16H,3,7-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one?
1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one has a molecular weight of 381.50 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-oxopropyl]-6-methylpyridin-2-one is sourced from PubChem (CID 70704689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).