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

C22H20N4O5S2 — CID 3356545

IUPAC5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C22H20N4O5S2/c1-13-17(11-14-5-3-2-4-6-14)33-21(19(13)20(23)28)25-22(32)24-18(27)12-31-16-9-7-15(8-10-16)26(29)30/h2-10H,11-12H2,1H3,(H2,23,28)(H2,24,25,27,32)
InChIKeyGIYLCRAOIUXKNG-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.55
Rot. Bonds8

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

5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide (PubChem CID 3356545) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
PubChem CID3356545
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Name5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C22H20N4O5S2/c1-13-17(11-14-5-3-2-4-6-14)33-21(19(13)20(23)28)25-22(32)24-18(27)12-31-16-9-7-15(8-10-16)26(29)30/h2-10H,11-12H2,1H3,(H2,23,28)(H2,24,25,27,32)
InChIKeyGIYLCRAOIUXKNG-UHFFFAOYSA-N
XLogP3.55
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
5-benzyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 3394757
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 3418422
2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4659091
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide
CID 54782509
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
The IUPAC name of 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide (CID 3356545) is 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C(N)=O.
What is the InChIKey of 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
The InChIKey is GIYLCRAOIUXKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-13-17(11-14-5-3-2-4-6-14)33-21(19(13)20(23)28)25-22(32)24-18(27)12-31-16-9-7-15(8-10-16)26(29)30/h2-10H,11-12H2,1H3,(H2,23,28)(H2,24,25,27,32).
What are the key properties of 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide?
5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide is sourced from PubChem (CID 3356545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).