(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol

C24H26N2OS — CID 164627656

IUPAC(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccsc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C24H26N2OS/c1-16-6-8-20(9-7-16)26-22-12-19-4-3-5-21(23(27)17-10-11-28-15-17)24(19,2)13-18(22)14-25-26/h6-12,14-15,21,23,27H,3-5,13H2,1-2H3/t21-,23+,24+/m1/s1
InChIKeyNJDWQWKXBYRXJF-NHTMILBNSA-N
MW390.55 g/mol
LogP5.72
Rot. Bonds3

About (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol

(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol (PubChem CID 164627656) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol
PubChem CID164627656
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccsc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C24H26N2OS/c1-16-6-8-20(9-7-16)26-22-12-19-4-3-5-21(23(27)17-10-11-28-15-17)24(19,2)13-18(22)14-25-26/h6-12,14-15,21,23,27H,3-5,13H2,1-2H3/t21-,23+,24+/m1/s1
InChIKeyNJDWQWKXBYRXJF-NHTMILBNSA-N
XLogP5.72
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol 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 (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol?
The IUPAC name of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol (CID 164627656) is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol.
What is the SMILES notation for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol?
The canonical SMILES for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol is Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccsc4)[C@@]2(C)C3)cc1.
What is the InChIKey of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol?
The InChIKey is NJDWQWKXBYRXJF-NHTMILBNSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-16-6-8-20(9-7-16)26-22-12-19-4-3-5-21(23(27)17-10-11-28-15-17)24(19,2)13-18(22)14-25-26/h6-12,14-15,21,23,27H,3-5,13H2,1-2H3/t21-,23+,24+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol?
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol has a molecular weight of 390.55 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol is sourced from PubChem (CID 164627656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).