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

C22H26ClIN2O2S — CID 161116227

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

2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 161116227) has the molecular formula C22H26ClIN2O2S and a molecular weight of 544.89 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
• PubChem CID: 161116227
• Molecular Formula: C22H26ClIN2O2S
• Molecular Weight: 544.89 g/mol
• Exact Mass: 544.04
• IUPAC Name: 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
• SMILES: C[N+]1(CC2CC2)CCc2c(sc(CC(=O)Cc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
• InChI: InChI=1S/C22H25ClN2O2S.HI/c1-25(12-15-2-3-15)9-8-18-20(13-25)28-19(21(18)22(24)27)11-17(26)10-14-4-6-16(23)7-5-14;/h4-7,15H,2-3,8-13H2,1H3,(H-,24,27);1H
• InChIKey: FLNFWQQLSJWNCD-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.89
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

The IUPAC name of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 161116227) is 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is C[N+]1(CC2CC2)CCc2c(sc(CC(=O)Cc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].

What is the InChIKey of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

The InChIKey is FLNFWQQLSJWNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S.HI/c1-25(12-15-2-3-15)9-8-18-20(13-25)28-19(21(18)22(24)27)11-17(26)10-14-4-6-16(23)7-5-14;/h4-7,15H,2-3,8-13H2,1H3,(H-,24,27);1H.

What are the key properties of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 544.89 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 161116227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).