1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol

C21H23N3O3S — CID 52952423

IUPAC1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CC[C@@H](NCCC(O)c3csc4ccccc34)C2)cc1
InChIInChI=1S/C21H23N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)9-11-22-15-10-12-23(13-15)16-5-7-17(8-6-16)24(26)27/h1-8,14-15,20,22,25H,9-13H2/t15-,20?/m1/s1
InChIKeyPPJGGUVOBLNDIY-IWPPFLRJSA-N
MW397.50 g/mol
LogP4.10
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol

1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol (PubChem CID 52952423) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol
PubChem CID52952423
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CC[C@@H](NCCC(O)c3csc4ccccc34)C2)cc1
InChIInChI=1S/C21H23N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)9-11-22-15-10-12-23(13-15)16-5-7-17(8-6-16)24(26)27/h1-8,14-15,20,22,25H,9-13H2/t15-,20?/m1/s1
InChIKeyPPJGGUVOBLNDIY-IWPPFLRJSA-N
XLogP4.10
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol (CID 52952423) is 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol is O=[N+]([O-])c1ccc(N2CC[C@@H](NCCC(O)c3csc4ccccc34)C2)cc1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol?
The InChIKey is PPJGGUVOBLNDIY-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)9-11-22-15-10-12-23(13-15)16-5-7-17(8-6-16)24(26)27/h1-8,14-15,20,22,25H,9-13H2/t15-,20?/m1/s1.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol?
1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol has a molecular weight of 397.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol is sourced from PubChem (CID 52952423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).