3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H20ClF3N6O6S — CID 19463656

About 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19463656) has the molecular formula C27H20ClF3N6O6S and a molecular weight of 649.01 g/mol. Its IUPAC name is 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19463656
• Molecular Formula: C27H20ClF3N6O6S
• Molecular Weight: 649.01 g/mol
• Exact Mass: 648.08
• IUPAC Name: 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccc([N+](=O)[O-])cc5Cl)o4)c23)c1C
• InChI: InChI=1S/C27H20ClF3N6O6S/c1-3-36-12(2)16(10-33-36)15-9-20(27(29,30)31)34-26-21(15)22(23(44-26)24(32)38)35-25(39)19-7-5-14(43-19)11-42-18-6-4-13(37(40)41)8-17(18)28/h4-10H,3,11H2,1-2H3,(H2,32,38)(H,35,39)
• InChIKey: GOLNHUKHTZGMCD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 168.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.01
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19463656) is 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccc([N+](=O)[O-])cc5Cl)o4)c23)c1C.

What is the InChIKey of 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is GOLNHUKHTZGMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N6O6S/c1-3-36-12(2)16(10-33-36)15-9-20(27(29,30)31)34-26-21(15)22(23(44-26)24(32)38)35-25(39)19-7-5-14(43-19)11-42-18-6-4-13(37(40)41)8-17(18)28/h4-10H,3,11H2,1-2H3,(H2,32,38)(H,35,39).

What are the key properties of 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 649.01 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19463656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).