N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C28H27N3O4S — CID 39366161

IUPACN-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1
InChIInChI=1S/C28H27N3O4S/c1-4-18(3)34-22-10-7-9-20(15-22)26(32)31-28(36)29-21-12-13-23(17(2)14-21)30-27(33)25-16-19-8-5-6-11-24(19)35-25/h5-16,18H,4H2,1-3H3,(H,30,33)(H2,29,31,32,36)/t18-/m1/s1
InChIKeySCKIJHMLNHNPOF-GOSISDBHSA-N
MW501.61 g/mol
LogP6.30
Rot. Bonds7

About N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 39366161) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
PubChem CID39366161
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC NameN-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1
InChIInChI=1S/C28H27N3O4S/c1-4-18(3)34-22-10-7-9-20(15-22)26(32)31-28(36)29-21-12-13-23(17(2)14-21)30-27(33)25-16-19-8-5-6-11-24(19)35-25/h5-16,18H,4H2,1-3H3,(H,30,33)(H2,29,31,32,36)/t18-/m1/s1
InChIKeySCKIJHMLNHNPOF-GOSISDBHSA-N
XLogP6.30
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 56.30
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-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112248
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21214915
N-[2-methyl-4-[(3-propoxybenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 21213342
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
N-[2-methyl-4-[[3-(phenoxymethyl)benzoyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 3374467
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 39366161) is N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1.
What is the InChIKey of N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is SCKIJHMLNHNPOF-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-4-18(3)34-22-10-7-9-20(15-22)26(32)31-28(36)29-21-12-13-23(17(2)14-21)30-27(33)25-16-19-8-5-6-11-24(19)35-25/h5-16,18H,4H2,1-3H3,(H,30,33)(H2,29,31,32,36)/t18-/m1/s1.
What are the key properties of N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 39366161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).