2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide

C19H22BrClN4O2S — CID 118307348

About 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide

2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide (PubChem CID 118307348) has the molecular formula C19H22BrClN4O2S and a molecular weight of 485.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide
• PubChem CID: 118307348
• Molecular Formula: C19H22BrClN4O2S
• Molecular Weight: 485.84 g/mol
• Exact Mass: 484.03
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC[N+]1(CCCC1)C2.[Br-]
• InChI: InChI=1S/C19H21ClN4O2S.BrH/c20-12-3-5-13(6-4-12)22-19(26)23-18-16(17(21)25)14-7-10-24(8-1-2-9-24)11-15(14)27-18;/h3-6H,1-2,7-11H2,(H3-,21,22,23,25,26);1H
• InChIKey: NLQQKIRNNFFGMN-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.84
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide (CID 118307348) is 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC[N+]1(CCCC1)C2.[Br-].

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide?

The InChIKey is NLQQKIRNNFFGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S.BrH/c20-12-3-5-13(6-4-12)22-19(26)23-18-16(17(21)25)14-7-10-24(8-1-2-9-24)11-15(14)27-18;/h3-6H,1-2,7-11H2,(H3-,21,22,23,25,26);1H.

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide?

2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide has a molecular weight of 485.84 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]spiro[5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6,1'-azolidin-1-ium]-3-carboxamide bromide is sourced from PubChem (CID 118307348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).