5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide

C22H15Cl2N3O2S — CID 17313884

IUPAC5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc2c(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cccc2n1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-8-9-13-16(25-12)6-3-7-17(13)26-22(30)27-21(28)19-11-10-18(29-19)14-4-2-5-15(23)20(14)24/h2-11H,1H3,(H2,26,27,28,30)
InChIKeyCHESFCMWTQYFKQ-UHFFFAOYSA-N
MW456.35 g/mol
LogP6.24
Rot. Bonds3

About 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 17313884) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
PubChem CID17313884
Molecular FormulaC22H15Cl2N3O2S
Molecular Weight456.35 g/mol
Exact Mass455.03
IUPAC Name5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc2c(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cccc2n1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-8-9-13-16(25-12)6-3-7-17(13)26-22(30)27-21(28)19-11-10-18(29-19)14-4-2-5-15(23)20(14)24/h2-11H,1H3,(H2,26,27,28,30)
InChIKeyCHESFCMWTQYFKQ-UHFFFAOYSA-N
XLogP6.24
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
CID 17313480
5-(2,3-dichlorophenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 23095039
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(2-methylquinolin-5-yl)prop-2-enamide
CID 17313821
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
N-[(4-acetylphenyl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1395394
5-(2,3-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17335701
5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 4010622
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1396155
5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 2066705
3,4-dimethyl-N-[(2-methylquinolin-5-yl)carbamothioyl]benzamide
CID 17335812
5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 2066774
5-(2,3-dichlorophenyl)-N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1395615

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide (CID 17313884) is 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide is Cc1ccc2c(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cccc2n1.
What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is CHESFCMWTQYFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c1-12-8-9-13-16(25-12)6-3-7-17(13)26-22(30)27-21(28)19-11-10-18(29-19)14-4-2-5-15(23)20(14)24/h2-11H,1H3,(H2,26,27,28,30).
What are the key properties of 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide?
5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 456.35 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17313884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).