5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

C23H21Cl2N3O4S — CID 17115574

IUPAC5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1NC(=O)C(C)C
InChIInChI=1S/C23H21Cl2N3O4S/c1-12(2)21(29)27-17-7-5-14(11-20(17)31-3)26-23(33)28-22(30)19-9-8-18(32-19)15-6-4-13(24)10-16(15)25/h4-12H,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyZWMINSYURKITAW-UHFFFAOYSA-N
MW506.41 g/mol
LogP5.98
Rot. Bonds6

About 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115574) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17115574
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC Name5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1NC(=O)C(C)C
InChIInChI=1S/C23H21Cl2N3O4S/c1-12(2)21(29)27-17-7-5-14(11-20(17)31-3)26-23(33)28-22(30)19-9-8-18(32-19)15-6-4-13(24)10-16(15)25/h4-12H,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyZWMINSYURKITAW-UHFFFAOYSA-N
XLogP5.98
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
5-(2,4-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
CID 3447887
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide
CID 3450277
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1396155
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 3775032
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 5094011
N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 50882114

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 17115574) is 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1NC(=O)C(C)C.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is ZWMINSYURKITAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-12(2)21(29)27-17-7-5-14(11-20(17)31-3)26-23(33)28-22(30)19-9-8-18(32-19)15-6-4-13(24)10-16(15)25/h4-12H,1-3H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 506.41 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).