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

C21H26ClIN4O2S — CID 118307335

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

2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118307335) has the molecular formula C21H26ClIN4O2S and a molecular weight of 560.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
• PubChem CID: 118307335
• Molecular Formula: C21H26ClIN4O2S
• Molecular Weight: 560.89 g/mol
• Exact Mass: 560.05
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
• SMILES: C[N+]1(CC2CCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
• InChI: InChI=1S/C21H25ClN4O2S.HI/c1-26(11-13-3-2-4-13)10-9-16-17(12-26)29-20(18(16)19(23)27)25-21(28)24-15-7-5-14(22)6-8-15;/h5-8,13H,2-4,9-12H2,1H3,(H3-,23,24,25,27,28);1H
• InChIKey: NRRMMHUHDOTCGL-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.89
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
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-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118307335) is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

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

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is C[N+]1(CC2CCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].

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

The InChIKey is NRRMMHUHDOTCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S.HI/c1-26(11-13-3-2-4-13)10-9-16-17(12-26)29-20(18(16)19(23)27)25-21(28)24-15-7-5-14(22)6-8-15;/h5-8,13H,2-4,9-12H2,1H3,(H3-,23,24,25,27,28);1H.

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

2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 560.89 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclobutylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118307335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).