(2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate

C22H23ClF3N4O5S+ — CID 118307304

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

(2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate (PubChem CID 118307304) has the molecular formula C22H23ClF3N4O5S+ and a molecular weight of 547.96 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate
• PubChem CID: 118307304
• Molecular Formula: C22H23ClF3N4O5S+
• Molecular Weight: 547.96 g/mol
• Exact Mass: 547.10
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate
• SMILES: C[N+]1(CCCC(=O)OC(=O)C(F)(F)F)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1
• InChI: InChI=1S/C22H22ClF3N4O5S/c1-30(9-2-3-16(31)35-20(33)22(24,25)26)10-8-14-15(11-30)36-19(17(14)18(27)32)29-21(34)28-13-6-4-12(23)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3-,27,28,29,32,34)/p+1
• InChIKey: FPESPQCMHYHDPW-UHFFFAOYSA-O
• XLogP: 4.06
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate (CID 118307304) is (2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate.

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

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

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

The InChIKey is FPESPQCMHYHDPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClF3N4O5S/c1-30(9-2-3-16(31)35-20(33)22(24,25)26)10-8-14-15(11-30)36-19(17(14)18(27)32)29-21(34)28-13-6-4-12(23)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3-,27,28,29,32,34)/p+1.

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

(2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate has a molecular weight of 547.96 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate is sourced from PubChem (CID 118307304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).