(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C20H21ClN2O3S — CID 50752014

IUPAC(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCC(c1ccccc1)N1CC(=O)N(c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H21ClN2O3S/c1-14(15-5-3-2-4-6-15)22-11-20(24)23(17-9-7-16(21)8-10-17)19-13-27(25,26)12-18(19)22/h2-10,14,18-19H,11-13H2,1H3/t14?,18-,19+/m0/s1
InChIKeyGKAKLYQOECCTCW-GGUZCGDUSA-N
MW404.92 g/mol
LogP2.92
Rot. Bonds3

About (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 50752014) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID50752014
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCC(c1ccccc1)N1CC(=O)N(c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H21ClN2O3S/c1-14(15-5-3-2-4-6-15)22-11-20(24)23(17-9-7-16(21)8-10-17)19-13-27(25,26)12-18(19)22/h2-10,14,18-19H,11-13H2,1H3/t14?,18-,19+/m0/s1
InChIKeyGKAKLYQOECCTCW-GGUZCGDUSA-N
XLogP2.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 50752014) is (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is CC(c1ccccc1)N1CC(=O)N(c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is GKAKLYQOECCTCW-GGUZCGDUSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-14(15-5-3-2-4-6-15)22-11-20(24)23(17-9-7-16(21)8-10-17)19-13-27(25,26)12-18(19)22/h2-10,14,18-19H,11-13H2,1H3/t14?,18-,19+/m0/s1.
What are the key properties of (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 404.92 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 50752014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).