5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium

C14H14ClNOS — CID 71752573

IUPAC5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium
SMILES[O-][N+]1(Cc2ccccc2Cl)CCc2sccc2C1
InChIInChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2
InChIKeyYEICEJCPALKCAT-UHFFFAOYSA-N
MW279.79 g/mol
LogP3.97
Rot. Bonds2

About 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium

5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium (PubChem CID 71752573) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium
PubChem CID71752573
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium
SMILES[O-][N+]1(Cc2ccccc2Cl)CCc2sccc2C1
InChIInChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2
InChIKeyYEICEJCPALKCAT-UHFFFAOYSA-N
XLogP3.97
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium (CID 71752573) is 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium is [O-][N+]1(Cc2ccccc2Cl)CCc2sccc2C1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium?
The InChIKey is YEICEJCPALKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2.
What are the key properties of 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium?
5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium has a molecular weight of 279.79 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium is sourced from PubChem (CID 71752573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).