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

C21H28N2OS2 — CID 92551854

IUPAC1-[(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
SMILESCC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3cccs3)CC[C@H]21
InChIInChI=1S/C21H28N2OS2/c1-21(2,3)20(24)23-13-17(15-7-10-25-14-15)18-12-22(8-6-19(18)23)11-16-5-4-9-26-16/h4-5,7,9-10,14,17-19H,6,8,11-13H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyVPOWPDPZMKIFQQ-GUDVDZBRSA-N
MW388.60 g/mol
LogP4.67
Rot. Bonds3

About 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

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 (PubChem CID 92551854) has the molecular formula C21H28N2OS2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92551854
Molecular FormulaC21H28N2OS2
Molecular Weight388.60 g/mol
Exact Mass388.16
IUPAC Name1-[(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
SMILESCC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3cccs3)CC[C@H]21
InChIInChI=1S/C21H28N2OS2/c1-21(2,3)20(24)23-13-17(15-7-10-25-14-15)18-12-22(8-6-19(18)23)11-16-5-4-9-26-16/h4-5,7,9-10,14,17-19H,6,8,11-13H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyVPOWPDPZMKIFQQ-GUDVDZBRSA-N
XLogP4.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3cccs3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is VPOWPDPZMKIFQQ-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H28N2OS2/c1-21(2,3)20(24)23-13-17(15-7-10-25-14-15)18-12-22(8-6-19(18)23)11-16-5-4-9-26-16/h4-5,7,9-10,14,17-19H,6,8,11-13H2,1-3H3/t17-,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.60 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92551854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).