1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone

C20H20N2OS2 — CID 141238880

IUPAC1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(C)ccc3SC[C@@H]2[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C20H20N2OS2/c1-12-4-7-15(8-5-12)25-20-17-11-24-18-9-6-13(2)10-16(18)19(17)21-22(20)14(3)23/h4-10,17,20H,11H2,1-3H3/t17-,20-/m0/s1
InChIKeyNGVDAMDUSBKAQR-PXNSSMCTSA-N
MW368.53 g/mol
LogP4.71
Rot. Bonds2

About 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone

1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone (PubChem CID 141238880) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone
PubChem CID141238880
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(C)ccc3SC[C@@H]2[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C20H20N2OS2/c1-12-4-7-15(8-5-12)25-20-17-11-24-18-9-6-13(2)10-16(18)19(17)21-22(20)14(3)23/h4-10,17,20H,11H2,1-3H3/t17-,20-/m0/s1
InChIKeyNGVDAMDUSBKAQR-PXNSSMCTSA-N
XLogP4.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone (CID 141238880) is 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone is CC(=O)N1N=C2c3cc(C)ccc3SC[C@@H]2[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
The InChIKey is NGVDAMDUSBKAQR-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-12-4-7-15(8-5-12)25-20-17-11-24-18-9-6-13(2)10-16(18)19(17)21-22(20)14(3)23/h4-10,17,20H,11H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone has a molecular weight of 368.53 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone is sourced from PubChem (CID 141238880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).