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

C25H34ClIN4O4S — CID 118270353

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

tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide (PubChem CID 118270353) has the molecular formula C25H34ClIN4O4S and a molecular weight of 649.00 g/mol. Its IUPAC name is tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide.

Molecular Properties

• Compound Name: tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide
• PubChem CID: 118270353
• Molecular Formula: C25H34ClIN4O4S
• Molecular Weight: 649.00 g/mol
• Exact Mass: 648.10
• IUPAC Name: tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide
• SMILES: CC(C)(C)OC(=O)CCCC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
• InChI: InChI=1S/C25H33ClN4O4S.HI/c1-25(2,3)34-20(31)7-5-6-13-30(4)14-12-18-19(15-30)35-23(21(18)22(27)32)29-24(33)28-17-10-8-16(26)9-11-17;/h8-11H,5-7,12-15H2,1-4H3,(H3-,27,28,29,32,33);1H
• InChIKey: HSEGUGJSLSKPDV-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.00
LogP ≤ 5	2.16
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 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide?

The IUPAC name of tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide (CID 118270353) is tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide.

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

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

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

The InChIKey is HSEGUGJSLSKPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4S.HI/c1-25(2,3)34-20(31)7-5-6-13-30(4)14-12-18-19(15-30)35-23(21(18)22(27)32)29-24(33)28-17-10-8-16(26)9-11-17;/h8-11H,5-7,12-15H2,1-4H3,(H3-,27,28,29,32,33);1H.

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

tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide has a molecular weight of 649.00 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]pentanoate iodide is sourced from PubChem (CID 118270353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).