[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone

C22H17ClN2OS — CID 7195341

IUPAC[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H17ClN2OS/c23-18-9-4-3-8-16(18)21-17-12-11-14-6-1-2-7-15(14)20(17)24-25(21)22(26)19-10-5-13-27-19/h1-10,13,17,21H,11-12H2/t17-,21+/m0/s1
InChIKeyAFCOYDHPOLXTTO-LAUBAEHRSA-N
MW392.91 g/mol
LogP5.57
Rot. Bonds2

About [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone

[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 7195341) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone
PubChem CID7195341
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC Name[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H17ClN2OS/c23-18-9-4-3-8-16(18)21-17-12-11-14-6-1-2-7-15(14)20(17)24-25(21)22(26)19-10-5-13-27-19/h1-10,13,17,21H,11-12H2/t17-,21+/m0/s1
InChIKeyAFCOYDHPOLXTTO-LAUBAEHRSA-N
XLogP5.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
CID 7313728
[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone
CID 40736806
(3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 7195281
(3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 7195357
4-[3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzenesulfonamide
CID 118732331
(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 5467467
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
3-(2-chlorophenyl)-4-(thiophene-2-carbonyl)piperazin-2-one
CID 110657333
2-[3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
CID 23909376
[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 42691566
1-[(3R,3aS)-3-(2-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7453498

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone (CID 7195341) is [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl.
What is the InChIKey of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is AFCOYDHPOLXTTO-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H17ClN2OS/c23-18-9-4-3-8-16(18)21-17-12-11-14-6-1-2-7-15(14)20(17)24-25(21)22(26)19-10-5-13-27-19/h1-10,13,17,21H,11-12H2/t17-,21+/m0/s1.
What are the key properties of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone?
[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 392.91 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7195341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).