N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

C26H18Cl3N3O4S — CID 17317119

IUPACN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H18Cl3N3O4S/c1-35-23-13-15(7-9-20(23)31-24(33)16-4-2-3-5-18(16)28)30-26(37)32-25(34)22-11-10-21(36-22)17-12-14(27)6-8-19(17)29/h2-13H,1H3,(H,31,33)(H2,30,32,34,37)
InChIKeyHVBXMZLJEAKFKW-UHFFFAOYSA-N
MW574.87 g/mol
LogP7.29
Rot. Bonds6

About N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (PubChem CID 17317119) has the molecular formula C26H18Cl3N3O4S and a molecular weight of 574.87 g/mol. Its IUPAC name is N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
PubChem CID17317119
Molecular FormulaC26H18Cl3N3O4S
Molecular Weight574.87 g/mol
Exact Mass573.01
IUPAC NameN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H18Cl3N3O4S/c1-35-23-13-15(7-9-20(23)31-24(33)16-4-2-3-5-18(16)28)30-26(37)32-25(34)22-11-10-21(36-22)17-12-14(27)6-8-19(17)29/h2-13H,1H3,(H,31,33)(H2,30,32,34,37)
InChIKeyHVBXMZLJEAKFKW-UHFFFAOYSA-N
XLogP7.29
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 57.29
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-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115574
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17117616
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 21170409
5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688438
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
5-(2,4-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
CID 3447887

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (CID 17317119) is N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The InChIKey is HVBXMZLJEAKFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3N3O4S/c1-35-23-13-15(7-9-20(23)31-24(33)16-4-2-3-5-18(16)28)30-26(37)32-25(34)22-11-10-21(36-22)17-12-14(27)6-8-19(17)29/h2-13H,1H3,(H,31,33)(H2,30,32,34,37).
What are the key properties of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide has a molecular weight of 574.87 g/mol, XLogP of 7.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17317119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).