1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C20H23ClN2OS — CID 92550014

IUPAC1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]21
InChIInChI=1S/C20H23ClN2OS/c1-14(24)23-12-18(16-6-8-25-13-16)19-11-22(7-5-20(19)23)10-15-3-2-4-17(21)9-15/h2-4,6,8-9,13,18-20H,5,7,10-12H2,1H3/t18-,19-,20-/m0/s1
InChIKeyOYXYZKFBYSDPID-UFYCRDLUSA-N
MW374.94 g/mol
LogP4.24
Rot. Bonds3

About 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 92550014) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID92550014
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]21
InChIInChI=1S/C20H23ClN2OS/c1-14(24)23-12-18(16-6-8-25-13-16)19-11-22(7-5-20(19)23)10-15-3-2-4-17(21)9-15/h2-4,6,8-9,13,18-20H,5,7,10-12H2,1H3/t18-,19-,20-/m0/s1
InChIKeyOYXYZKFBYSDPID-UFYCRDLUSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-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

Related Compounds

2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 9822764
2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 15697372
[4-(4-Chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl](cyclopropyl)methanone
CID 2739312
(+)-cis-5-[5-(2-Chloro-phenyl)-thiophen-2-yl]-1-methyl-3-piperidin-1-ylmethyl-pyrrolidin-2-one
CID 44565211
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448514
(3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44564586
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-1-propylpiperidine-4-carboxamide
CID 46942702
2-(3,4-dichlorophenyl)-1-[(4S)-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 15697370
2-(3,4-dichlorophenyl)-1-[(7S)-7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 44310435
2-(3,4-dichlorophenyl)-1-[(7R)-7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 44310460
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 71890018
3-(2-cyclohexylpyrrolidin-1-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 72048684

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 92550014) is 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]21.
What is the InChIKey of 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is OYXYZKFBYSDPID-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-14(24)23-12-18(16-6-8-25-13-16)19-11-22(7-5-20(19)23)10-15-3-2-4-17(21)9-15/h2-4,6,8-9,13,18-20H,5,7,10-12H2,1H3/t18-,19-,20-/m0/s1.
What are the key properties of 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 374.94 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 92550014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).