3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole

C23H20N2OS — CID 2729943

IUPAC3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole
SMILESCOc1ccc(C2C3CSc4ccccc4C3=NN2c2ccccc2)cc1
InChIInChI=1S/C23H20N2OS/c1-26-18-13-11-16(12-14-18)23-20-15-27-21-10-6-5-9-19(21)22(20)24-25(23)17-7-3-2-4-8-17/h2-14,20,23H,15H2,1H3
InChIKeyPBSPMOFTODQNBN-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.38
Rot. Bonds3

About 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole

3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole (PubChem CID 2729943) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole
PubChem CID2729943
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole
SMILESCOc1ccc(C2C3CSc4ccccc4C3=NN2c2ccccc2)cc1
InChIInChI=1S/C23H20N2OS/c1-26-18-13-11-16(12-14-18)23-20-15-27-21-10-6-5-9-19(21)22(20)24-25(23)17-7-3-2-4-8-17/h2-14,20,23H,15H2,1H3
InChIKeyPBSPMOFTODQNBN-UHFFFAOYSA-N
XLogP5.38
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole (CID 2729943) is 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole is COc1ccc(C2C3CSc4ccccc4C3=NN2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole?
The InChIKey is PBSPMOFTODQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-26-18-13-11-16(12-14-18)23-20-15-27-21-10-6-5-9-19(21)22(20)24-25(23)17-7-3-2-4-8-17/h2-14,20,23H,15H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole?
3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole has a molecular weight of 372.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-phenyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazole is sourced from PubChem (CID 2729943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).