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

C25H28N2OS — CID 164624736

IUPAC(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C25H28N2OS/c1-17-7-9-21(10-8-17)27-22-13-19-5-4-6-23(24(19,2)14-18(22)15-26-27)25(3,28)20-11-12-29-16-20/h7-13,15-16,23,28H,4-6,14H2,1-3H3/t23-,24-,25-/m0/s1
InChIKeyLMUMLYVXRLBQRQ-SDHOMARFSA-N
MW404.58 g/mol
LogP5.90
Rot. Bonds3

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

(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol (PubChem CID 164624736) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol
PubChem CID164624736
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C25H28N2OS/c1-17-7-9-21(10-8-17)27-22-13-19-5-4-6-23(24(19,2)14-18(22)15-26-27)25(3,28)20-11-12-29-16-20/h7-13,15-16,23,28H,4-6,14H2,1-3H3/t23-,24-,25-/m0/s1
InChIKeyLMUMLYVXRLBQRQ-SDHOMARFSA-N
XLogP5.90
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol?
The IUPAC name of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol (CID 164624736) is (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol.
What is the SMILES notation for (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol?
The canonical SMILES for (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol is Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1.
What is the InChIKey of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol?
The InChIKey is LMUMLYVXRLBQRQ-SDHOMARFSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-17-7-9-21(10-8-17)27-22-13-19-5-4-6-23(24(19,2)14-18(22)15-26-27)25(3,28)20-11-12-29-16-20/h7-13,15-16,23,28H,4-6,14H2,1-3H3/t23-,24-,25-/m0/s1.
What are the key properties of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol?
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol has a molecular weight of 404.58 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol is sourced from PubChem (CID 164624736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).