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

C20H23ClN2OS — CID 92550020

IUPAC1-[(3R,3aR,7aS)-5-[(2-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(Cc3ccccc3Cl)CC[C@@H]21
InChIInChI=1S/C20H23ClN2OS/c1-14(24)23-12-17(16-7-9-25-13-16)18-11-22(8-6-20(18)23)10-15-4-2-3-5-19(15)21/h2-5,7,9,13,17-18,20H,6,8,10-12H2,1H3/t17-,18-,20-/m0/s1
InChIKeyNLIMSVDJUDMWHZ-BJLQDIEVSA-N
MW374.94 g/mol
LogP4.24
Rot. Bonds3

About 1-[(3R,3aR,7aS)-5-[(2-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-[(2-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 92550020) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-[(3R,3aR,7aS)-5-[(2-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-[(2-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID92550020
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name1-[(3R,3aR,7aS)-5-[(2-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(Cc3ccccc3Cl)CC[C@@H]21
InChIInChI=1S/C20H23ClN2OS/c1-14(24)23-12-17(16-7-9-25-13-16)18-11-22(8-6-20(18)23)10-15-4-2-3-5-19(15)21/h2-5,7,9,13,17-18,20H,6,8,10-12H2,1H3/t17-,18-,20-/m0/s1
InChIKeyNLIMSVDJUDMWHZ-BJLQDIEVSA-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-[(2-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

[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
(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
N-(2-chlorobenzyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 1343422
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
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
1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550017
1-[(3S,3aS,7aR)-3-thiophen-3-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 92551854
1-[(3R,3aR,7aS)-5-[(2-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92562061
1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone
CID 4990453

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7aS)-5-[(2-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-[(2-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 92550020) is 1-[(3R,3aR,7aS)-5-[(2-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-[(2-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-[(2-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(Cc3ccccc3Cl)CC[C@@H]21.
What is the InChIKey of 1-[(3R,3aR,7aS)-5-[(2-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 NLIMSVDJUDMWHZ-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-14(24)23-12-17(16-7-9-25-13-16)18-11-22(8-6-20(18)23)10-15-4-2-3-5-19(15)21/h2-5,7,9,13,17-18,20H,6,8,10-12H2,1H3/t17-,18-,20-/m0/s1.
What are the key properties of 1-[(3R,3aR,7aS)-5-[(2-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-[(2-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-[(2-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 92550020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).