tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide

C26H36ClIN4O4S — CID 118270277

About tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide

tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide (PubChem CID 118270277) has the molecular formula C26H36ClIN4O4S and a molecular weight of 663.02 g/mol. Its IUPAC name is tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide.

Molecular Properties

• Compound Name: tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide
• PubChem CID: 118270277
• Molecular Formula: C26H36ClIN4O4S
• Molecular Weight: 663.02 g/mol
• Exact Mass: 662.12
• IUPAC Name: tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide
• SMILES: CC(C)(C)OC(=O)CCCCC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
• InChI: InChI=1S/C26H35ClN4O4S.HI/c1-26(2,3)35-21(32)8-6-5-7-14-31(4)15-13-19-20(16-31)36-24(22(19)23(28)33)30-25(34)29-18-11-9-17(27)10-12-18;/h9-12H,5-8,13-16H2,1-4H3,(H3-,28,29,30,33,34);1H
• InChIKey: GESFXRFLTOBIGB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.02
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide?

The IUPAC name of tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide (CID 118270277) is tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide.

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

The canonical SMILES for tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide is CC(C)(C)OC(=O)CCCCC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].

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

The InChIKey is GESFXRFLTOBIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O4S.HI/c1-26(2,3)35-21(32)8-6-5-7-14-31(4)15-13-19-20(16-31)36-24(22(19)23(28)33)30-25(34)29-18-11-9-17(27)10-12-18;/h9-12H,5-8,13-16H2,1-4H3,(H3-,28,29,30,33,34);1H.

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

tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide has a molecular weight of 663.02 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]hexanoate iodide is sourced from PubChem (CID 118270277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).