5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide

C23H23N3O3S2 — CID 4636123

IUPAC5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O
InChIInChI=1S/C23H23N3O3S2/c1-14-8-6-7-11-17(14)29-13-19(27)25-23(30)26-22-20(21(24)28)15(2)18(31-22)12-16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H2,24,28)(H2,25,26,27,30)
InChIKeyJEBOLIXBQAFODJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.95
Rot. Bonds7

About 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide

5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide (PubChem CID 4636123) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
PubChem CID4636123
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O
InChIInChI=1S/C23H23N3O3S2/c1-14-8-6-7-11-17(14)29-13-19(27)25-23(30)26-22-20(21(24)28)15(2)18(31-22)12-16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H2,24,28)(H2,25,26,27,30)
InChIKeyJEBOLIXBQAFODJ-UHFFFAOYSA-N
XLogP3.95
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.95
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

5-benzyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 3394757
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 3356545
6-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776878
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide
CID 54782509
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3401255
5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4956070

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
The IUPAC name of 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide (CID 4636123) is 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide is Cc1ccccc1OCC(=O)NC(=S)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O.
What is the InChIKey of 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
The InChIKey is JEBOLIXBQAFODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-14-8-6-7-11-17(14)29-13-19(27)25-23(30)26-22-20(21(24)28)15(2)18(31-22)12-16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H2,24,28)(H2,25,26,27,30).
What are the key properties of 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide is sourced from PubChem (CID 4636123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).