(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C24H20Cl3N3O3S — CID 17315781

IUPAC(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C24H20Cl3N3O3S/c25-16-1-4-21(30-7-9-32-10-8-30)20(14-16)28-24(34)29-23(31)6-3-19-2-5-22(33-19)15-11-17(26)13-18(27)12-15/h1-6,11-14H,7-10H2,(H2,28,29,31,34)/b6-3+
InChIKeyAUWHEFKHBVYHPF-ZZXKWVIFSA-N
MW536.87 g/mol
LogP6.27
Rot. Bonds5

About (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17315781) has the molecular formula C24H20Cl3N3O3S and a molecular weight of 536.87 g/mol. Its IUPAC name is (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17315781
Molecular FormulaC24H20Cl3N3O3S
Molecular Weight536.87 g/mol
Exact Mass535.03
IUPAC Name(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C24H20Cl3N3O3S/c25-16-1-4-21(30-7-9-32-10-8-30)20(14-16)28-24(34)29-23(31)6-3-19-2-5-22(33-19)15-11-17(26)13-18(27)12-15/h1-6,11-14H,7-10H2,(H2,28,29,31,34)/b6-3+
InChIKeyAUWHEFKHBVYHPF-ZZXKWVIFSA-N
XLogP6.27
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.87
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315778
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 17115713
(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 28689032
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3349871
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317591
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4027785
(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17091553
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 3961026

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17315781) is (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is AUWHEFKHBVYHPF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H20Cl3N3O3S/c25-16-1-4-21(30-7-9-32-10-8-30)20(14-16)28-24(34)29-23(31)6-3-19-2-5-22(33-19)15-11-17(26)13-18(27)12-15/h1-6,11-14H,7-10H2,(H2,28,29,31,34)/b6-3+.
What are the key properties of (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 536.87 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17315781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).