2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride

C25H30Cl2N4O2S — CID 118307358

About 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride

2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride (PubChem CID 118307358) has the molecular formula C25H30Cl2N4O2S and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride.

Molecular Properties

• Compound Name: 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride
• PubChem CID: 118307358
• Molecular Formula: C25H30Cl2N4O2S
• Molecular Weight: 521.51 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride
• SMILES: CC(C)(C)C[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)c4ccccc34)c2C(N)=O)C1.[Cl-]
• InChI: InChI=1S/C25H29ClN4O2S.ClH/c1-25(2,3)14-30(4)12-11-17-20(13-30)33-23(21(17)22(27)31)29-24(32)28-19-10-9-18(26)15-7-5-6-8-16(15)19;/h5-10H,11-14H2,1-4H3,(H3-,27,28,29,31,32);1H
• InChIKey: ZTJCXJWCRRYPLX-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	2.85
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-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

The IUPAC name of 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride (CID 118307358) is 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride.

What is the SMILES notation for 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

The canonical SMILES for 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride is CC(C)(C)C[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)c4ccccc34)c2C(N)=O)C1.[Cl-].

What is the InChIKey of 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

The InChIKey is ZTJCXJWCRRYPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S.ClH/c1-25(2,3)14-30(4)12-11-17-20(13-30)33-23(21(17)22(27)31)29-24(32)28-19-10-9-18(26)15-7-5-6-8-16(15)19;/h5-10H,11-14H2,1-4H3,(H3-,27,28,29,31,32);1H.

What are the key properties of 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride has a molecular weight of 521.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride is sourced from PubChem (CID 118307358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).