phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate

C23H16N2O4S — CID 21041865

IUPACphenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C23H16N2O4S/c26-21(20-14-15-7-4-5-12-19(15)29-20)25-23(30)24-17-9-6-8-16(13-17)22(27)28-18-10-2-1-3-11-18/h1-14H,(H2,24,25,26,30)
InChIKeyCBNVOMICTOYMOO-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.78
Rot. Bonds4

About phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate

phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate (PubChem CID 21041865) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namephenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
PubChem CID21041865
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Namephenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C23H16N2O4S/c26-21(20-14-15-7-4-5-12-19(15)29-20)25-23(30)24-17-9-6-8-16(13-17)22(27)28-18-10-2-1-3-11-18/h1-14H,(H2,24,25,26,30)
InChIKeyCBNVOMICTOYMOO-UHFFFAOYSA-N
XLogP4.78
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567
N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112130
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041833
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17103113
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The IUPAC name of phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate (CID 21041865) is phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate is O=C(Oc1ccccc1)c1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The InChIKey is CBNVOMICTOYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c26-21(20-14-15-7-4-5-12-19(15)29-20)25-23(30)24-17-9-6-8-16(13-17)22(27)28-18-10-2-1-3-11-18/h1-14H,(H2,24,25,26,30).
What are the key properties of phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate has a molecular weight of 416.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 21041865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).