(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole

C21H18N2S — CID 7195334

IUPAC(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESc1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2cccs2)cc1
InChIInChI=1S/C21H18N2S/c1-2-8-16(9-3-1)23-21(19-11-6-14-24-19)18-13-12-15-7-4-5-10-17(15)20(18)22-23/h1-11,14,18,21H,12-13H2/t18-,21-/m0/s1
InChIKeySALOZEWWHKOTIL-RXVVDRJESA-N
MW330.46 g/mol
LogP5.28
Rot. Bonds2

About (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole

(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole (PubChem CID 7195334) has the molecular formula C21H18N2S and a molecular weight of 330.46 g/mol. Its IUPAC name is (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole.

Molecular Properties

Compound Name(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole
PubChem CID7195334
Molecular FormulaC21H18N2S
Molecular Weight330.46 g/mol
Exact Mass330.12
IUPAC Name(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESc1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2cccs2)cc1
InChIInChI=1S/C21H18N2S/c1-2-8-16(9-3-1)23-21(19-11-6-14-24-19)18-13-12-15-7-4-5-10-17(15)20(18)22-23/h1-11,14,18,21H,12-13H2/t18-,21-/m0/s1
InChIKeySALOZEWWHKOTIL-RXVVDRJESA-N
XLogP5.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole 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 (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The IUPAC name of (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole (CID 7195334) is (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole.
What is the SMILES notation for (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The canonical SMILES for (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole is c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2cccs2)cc1.
What is the InChIKey of (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The InChIKey is SALOZEWWHKOTIL-RXVVDRJESA-N. The full InChI is InChI=1S/C21H18N2S/c1-2-8-16(9-3-1)23-21(19-11-6-14-24-19)18-13-12-15-7-4-5-10-17(15)20(18)22-23/h1-11,14,18,21H,12-13H2/t18-,21-/m0/s1.
What are the key properties of (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole?
(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole has a molecular weight of 330.46 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole is sourced from PubChem (CID 7195334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).