3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol

C16H18N2O3S — CID 13341644

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)CCN2CCc3sccc3C2)cc1
InChIInChI=1S/C16H18N2O3S/c19-15(12-1-3-14(4-2-12)18(20)21)5-8-17-9-6-16-13(11-17)7-10-22-16/h1-4,7,10,15,19H,5-6,8-9,11H2
InChIKeyXWIPSTVKSZZCLR-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.14
Rot. Bonds5

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol (PubChem CID 13341644) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol
PubChem CID13341644
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)CCN2CCc3sccc3C2)cc1
InChIInChI=1S/C16H18N2O3S/c19-15(12-1-3-14(4-2-12)18(20)21)5-8-17-9-6-16-13(11-17)7-10-22-16/h1-4,7,10,15,19H,5-6,8-9,11H2
InChIKeyXWIPSTVKSZZCLR-UHFFFAOYSA-N
XLogP3.14
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol (CID 13341644) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol is O=[N+]([O-])c1ccc(C(O)CCN2CCc3sccc3C2)cc1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol?
The InChIKey is XWIPSTVKSZZCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15(12-1-3-14(4-2-12)18(20)21)5-8-17-9-6-16-13(11-17)7-10-22-16/h1-4,7,10,15,19H,5-6,8-9,11H2.
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol has a molecular weight of 318.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 13341644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).