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

C26H19Cl2N3O4S — CID 17317117

IUPACN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H19Cl2N3O4S/c1-34-23-14-17(9-10-20(23)30-24(32)18-7-2-3-8-19(18)28)29-26(36)31-25(33)22-12-11-21(35-22)15-5-4-6-16(27)13-15/h2-14H,1H3,(H,30,32)(H2,29,31,33,36)
InChIKeyVMXNAKARDDKHKC-UHFFFAOYSA-N
MW540.43 g/mol
LogP6.64
Rot. Bonds6

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

N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 17317117) has the molecular formula C26H19Cl2N3O4S and a molecular weight of 540.43 g/mol. Its IUPAC name is N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
PubChem CID17317117
Molecular FormulaC26H19Cl2N3O4S
Molecular Weight540.43 g/mol
Exact Mass539.05
IUPAC NameN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H19Cl2N3O4S/c1-34-23-14-17(9-10-20(23)30-24(32)18-7-2-3-8-19(18)28)29-26(36)31-25(33)22-12-11-21(35-22)15-5-4-6-16(27)13-15/h2-14H,1H3,(H,30,32)(H2,29,31,33,36)
InChIKeyVMXNAKARDDKHKC-UHFFFAOYSA-N
XLogP6.64
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 56.64
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
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17117616
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786
5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115574
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437
1-[[5-(3-chlorophenyl)furan-2-carbonyl]amino]-3-(4-methoxyphenyl)thiourea
CID 18871792
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
2-chloro-N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]benzamide
CID 4234240

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 17317117) is N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The InChIKey is VMXNAKARDDKHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O4S/c1-34-23-14-17(9-10-20(23)30-24(32)18-7-2-3-8-19(18)28)29-26(36)31-25(33)22-12-11-21(35-22)15-5-4-6-16(27)13-15/h2-14H,1H3,(H,30,32)(H2,29,31,33,36).
What are the key properties of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide has a molecular weight of 540.43 g/mol, XLogP of 6.64, 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-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17317117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).