5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium

C14H13ClNS+ — CID 71314787

IUPAC5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium
SMILESClc1ccccc1C[N+]1=Cc2ccsc2CC1
InChIInChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1
InChIKeyRLTCLQFOWWSHJX-UHFFFAOYSA-N
MW262.79 g/mol
LogP3.59
Rot. Bonds2

About 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium

5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium (PubChem CID 71314787) has the molecular formula C14H13ClNS+ and a molecular weight of 262.79 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium
PubChem CID71314787
Molecular FormulaC14H13ClNS+
Molecular Weight262.79 g/mol
Exact Mass262.05
IUPAC Name5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium
SMILESClc1ccccc1C[N+]1=Cc2ccsc2CC1
InChIInChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1
InChIKeyRLTCLQFOWWSHJX-UHFFFAOYSA-N
XLogP3.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.79
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium (CID 71314787) is 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium is Clc1ccccc1C[N+]1=Cc2ccsc2CC1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium?
The InChIKey is RLTCLQFOWWSHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1.
What are the key properties of 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium?
5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium has a molecular weight of 262.79 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium is sourced from PubChem (CID 71314787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).