[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone

C19H26N2O4S — CID 70780261

IUPAC[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
SMILESCOc1cc(C)ccc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H26N2O4S/c1-13-3-4-15(18(9-13)25-2)10-20-7-8-21(19(22)14-5-6-14)17-12-26(23,24)11-16(17)20/h3-4,9,14,16-17H,5-8,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyOIGHJVQLQJPWMS-DLBZAZTESA-N
MW378.49 g/mol
LogP1.22
Rot. Bonds4

About [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone

[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone (PubChem CID 70780261) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
PubChem CID70780261
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
SMILESCOc1cc(C)ccc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H26N2O4S/c1-13-3-4-15(18(9-13)25-2)10-20-7-8-21(19(22)14-5-6-14)17-12-26(23,24)11-16(17)20/h3-4,9,14,16-17H,5-8,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyOIGHJVQLQJPWMS-DLBZAZTESA-N
XLogP1.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The IUPAC name of [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone (CID 70780261) is [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone is COc1cc(C)ccc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The InChIKey is OIGHJVQLQJPWMS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-13-3-4-15(18(9-13)25-2)10-20-7-8-21(19(22)14-5-6-14)17-12-26(23,24)11-16(17)20/h3-4,9,14,16-17H,5-8,10-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone has a molecular weight of 378.49 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 70780261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).