5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide

C26H23N3O3S2 — CID 4630980

IUPAC5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)COc2ccc3ccccc3c2)c1C(N)=O
InChIInChI=1S/C26H23N3O3S2/c1-16-21(13-17-7-3-2-4-8-17)34-25(23(16)24(27)31)29-26(33)28-22(30)15-32-20-12-11-18-9-5-6-10-19(18)14-20/h2-12,14H,13,15H2,1H3,(H2,27,31)(H2,28,29,30,33)
InChIKeyDGHMGLORTHHUIZ-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.79
Rot. Bonds7

About 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide

5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide (PubChem CID 4630980) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
PubChem CID4630980
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)COc2ccc3ccccc3c2)c1C(N)=O
InChIInChI=1S/C26H23N3O3S2/c1-16-21(13-17-7-3-2-4-8-17)34-25(23(16)24(27)31)29-26(33)28-22(30)15-32-20-12-11-18-9-5-6-10-19(18)14-20/h2-12,14H,13,15H2,1H3,(H2,27,31)(H2,28,29,30,33)
InChIKeyDGHMGLORTHHUIZ-UHFFFAOYSA-N
XLogP4.79
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.79
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-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 3356545
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4659091
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3401255
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4956070
5-benzyl-2-[(5-bromo-2-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 17350440

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
The IUPAC name of 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide (CID 4630980) is 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)COc2ccc3ccccc3c2)c1C(N)=O.
What is the InChIKey of 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
The InChIKey is DGHMGLORTHHUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-16-21(13-17-7-3-2-4-8-17)34-25(23(16)24(27)31)29-26(33)28-22(30)15-32-20-12-11-18-9-5-6-10-19(18)14-20/h2-12,14H,13,15H2,1H3,(H2,27,31)(H2,28,29,30,33).
What are the key properties of 5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.79, 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-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide is sourced from PubChem (CID 4630980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).