(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide

C31H28Cl2N6O2S — CID 17316807

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 17316807) has the molecular formula C31H28Cl2N6O2S and a molecular weight of 619.58 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
• PubChem CID: 17316807
• Molecular Formula: C31H28Cl2N6O2S
• Molecular Weight: 619.58 g/mol
• Exact Mass: 618.14
• IUPAC Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
• SMILES: CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3n2)cc1
• InChI: InChI=1S/C31H28Cl2N6O2S/c1-4-38(5-2)21-7-9-22(10-8-21)39-36-27-16-19(3)26(18-28(27)37-39)34-31(42)35-30(40)15-12-23-11-14-29(41-23)24-13-6-20(32)17-25(24)33/h6-18H,4-5H2,1-3H3,(H2,34,35,40,42)/b15-12+
• InChIKey: FXQPJWAIOSBLJN-NTCAYCPXSA-N
• XLogP: 7.67
• TPSA: 88.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide (CID 17316807) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3n2)cc1.

What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

The InChIKey is FXQPJWAIOSBLJN-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H28Cl2N6O2S/c1-4-38(5-2)21-7-9-22(10-8-21)39-36-27-16-19(3)26(18-28(27)37-39)34-31(42)35-30(40)15-12-23-11-14-29(41-23)24-13-6-20(32)17-25(24)33/h6-18H,4-5H2,1-3H3,(H2,34,35,40,42)/b15-12+.

What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 619.58 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).