3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C19H25N3O3S — CID 70766146

IUPAC3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)cc2c1
InChIInChI=1S/C19H25N3O3S/c1-12-6-13(2)18-14(7-12)8-15(19(23)20-18)9-22-5-4-21(3)16-10-26(24,25)11-17(16)22/h6-8,16-17H,4-5,9-11H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyLQYCAFFYEUNCOR-SJORKVTESA-N
MW375.49 g/mol
LogP1.06
Rot. Bonds2

About 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 70766146) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID70766146
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)cc2c1
InChIInChI=1S/C19H25N3O3S/c1-12-6-13(2)18-14(7-12)8-15(19(23)20-18)9-22-5-4-21(3)16-10-26(24,25)11-17(16)22/h6-8,16-17H,4-5,9-11H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyLQYCAFFYEUNCOR-SJORKVTESA-N
XLogP1.06
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 70766146) is 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(CN3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)cc2c1.
What is the InChIKey of 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is LQYCAFFYEUNCOR-SJORKVTESA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-6-13(2)18-14(7-12)8-15(19(23)20-18)9-22-5-4-21(3)16-10-26(24,25)11-17(16)22/h6-8,16-17H,4-5,9-11H2,1-3H3,(H,20,23)/t16-,17+/m1/s1.
What are the key properties of 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 375.49 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 70766146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).