3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one

C22H20N2O5S — CID 171906441

IUPAC3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one
SMILESO=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C22H20N2O5S/c25-21(24-9-8-23-18-12-30(27,28)13-19(18)24)16-6-3-5-14(10-16)17-11-15-4-1-2-7-20(15)29-22(17)26/h1-7,10-11,18-19,23H,8-9,12-13H2/t18-,19+/m1/s1
InChIKeyOTPRHBWBUIFUOU-MOPGFXCFSA-N
MW424.48 g/mol
LogP1.67
Rot. Bonds2

About 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one

3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one (PubChem CID 171906441) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one
PubChem CID171906441
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one
SMILESO=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C22H20N2O5S/c25-21(24-9-8-23-18-12-30(27,28)13-19(18)24)16-6-3-5-14(10-16)17-11-15-4-1-2-7-20(15)29-22(17)26/h1-7,10-11,18-19,23H,8-9,12-13H2/t18-,19+/m1/s1
InChIKeyOTPRHBWBUIFUOU-MOPGFXCFSA-N
XLogP1.67
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one?
The IUPAC name of 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one (CID 171906441) is 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one.
What is the SMILES notation for 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one?
The canonical SMILES for 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one is O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one?
The InChIKey is OTPRHBWBUIFUOU-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-21(24-9-8-23-18-12-30(27,28)13-19(18)24)16-6-3-5-14(10-16)17-11-15-4-1-2-7-20(15)29-22(17)26/h1-7,10-11,18-19,23H,8-9,12-13H2/t18-,19+/m1/s1.
What are the key properties of 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one?
3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one has a molecular weight of 424.48 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one is sourced from PubChem (CID 171906441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).