N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide

C21H21N3O4S — CID 1256453

IUPACN-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O4S/c1-12(2)19(25)24-21(29)22-14-8-9-15(17(11-14)27-3)23-20(26)18-10-13-6-4-5-7-16(13)28-18/h4-12H,1-3H3,(H,23,26)(H2,22,24,25,29)
InChIKeyIRIQLVPJEBAWSW-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.16
Rot. Bonds5

About N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide

N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 1256453) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
PubChem CID1256453
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O4S/c1-12(2)19(25)24-21(29)22-14-8-9-15(17(11-14)27-3)23-20(26)18-10-13-6-4-5-7-16(13)28-18/h4-12H,1-3H3,(H,23,26)(H2,22,24,25,29)
InChIKeyIRIQLVPJEBAWSW-UHFFFAOYSA-N
XLogP4.16
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.16
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-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3551770
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-[4-[(2,2-diphenylacetyl)amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1016176
N-[2-methoxy-4-[(2-phenylacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1349630
N-[4-[(2-bromobenzoyl)amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1016170
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
N-[2-methoxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 1086001
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-(1-benzofuran-2-carbonylamino)-3-methoxyphenyl]pyridine-3-carboxamide
CID 1227074
N-[2-methoxy-4-[(2-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 3861071
N-[4-[[2-(1-adamantyl)acetyl]amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3424973

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide (CID 1256453) is N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide is COc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is IRIQLVPJEBAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12(2)19(25)24-21(29)22-14-8-9-15(17(11-14)27-3)23-20(26)18-10-13-6-4-5-7-16(13)28-18/h4-12H,1-3H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1256453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).