N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide

C24H18IN3O4S — CID 3551770

IUPACN-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2I)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H18IN3O4S/c1-31-20-13-15(26-24(33)28-22(29)16-7-3-4-8-17(16)25)10-11-18(20)27-23(30)21-12-14-6-2-5-9-19(14)32-21/h2-13H,1H3,(H,27,30)(H2,26,28,29,33)
InChIKeyGSCKLMRIWJLFMF-UHFFFAOYSA-N
MW571.40 g/mol
LogP5.43
Rot. Bonds5

About N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide

N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide (PubChem CID 3551770) has the molecular formula C24H18IN3O4S and a molecular weight of 571.40 g/mol. Its IUPAC name is N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
PubChem CID3551770
Molecular FormulaC24H18IN3O4S
Molecular Weight571.40 g/mol
Exact Mass571.01
IUPAC NameN-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2I)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H18IN3O4S/c1-31-20-13-15(26-24(33)28-22(29)16-7-3-4-8-17(16)25)10-11-18(20)27-23(30)21-12-14-6-2-5-9-19(14)32-21/h2-13H,1H3,(H,27,30)(H2,26,28,29,33)
InChIKeyGSCKLMRIWJLFMF-UHFFFAOYSA-N
XLogP5.43
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.40
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1256453
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-[4-[(2-bromobenzoyl)amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1016170
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
N-[2-methoxy-4-[(2-phenylacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1349630
N-[2-methoxy-4-[(2-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 3861071
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[4-[(2,2-diphenylacetyl)amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1016176
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[2-methoxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 1086001

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide (CID 3551770) is N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccccc2I)ccc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is GSCKLMRIWJLFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18IN3O4S/c1-31-20-13-15(26-24(33)28-22(29)16-7-3-4-8-17(16)25)10-11-18(20)27-23(30)21-12-14-6-2-5-9-19(14)32-21/h2-13H,1H3,(H,27,30)(H2,26,28,29,33).
What are the key properties of N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 571.40 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3551770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).