4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid

C17H10Cl2N2O4S — CID 50849978

IUPAC4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C17H10Cl2N2O4S/c18-10-5-9(16(23)24)6-11(19)14(10)20-17(26)21-15(22)13-7-8-3-1-2-4-12(8)25-13/h1-7H,(H,23,24)(H2,20,21,22,26)
InChIKeyVHAFEJYHDVMZCQ-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.56
Rot. Bonds3

About 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid

4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid (PubChem CID 50849978) has the molecular formula C17H10Cl2N2O4S and a molecular weight of 409.25 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
PubChem CID50849978
Molecular FormulaC17H10Cl2N2O4S
Molecular Weight409.25 g/mol
Exact Mass407.97
IUPAC Name4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C17H10Cl2N2O4S/c18-10-5-9(16(23)24)6-11(19)14(10)20-17(26)21-15(22)13-7-8-3-1-2-4-12(8)25-13/h1-7H,(H,23,24)(H2,20,21,22,26)
InChIKeyVHAFEJYHDVMZCQ-UHFFFAOYSA-N
XLogP4.56
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1254630
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 17091711
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid?
The IUPAC name of 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid (CID 50849978) is 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3o2)c(Cl)c1.
What is the InChIKey of 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid?
The InChIKey is VHAFEJYHDVMZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O4S/c18-10-5-9(16(23)24)6-11(19)14(10)20-17(26)21-15(22)13-7-8-3-1-2-4-12(8)25-13/h1-7H,(H,23,24)(H2,20,21,22,26).
What are the key properties of 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid?
4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid has a molecular weight of 409.25 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 50849978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).