ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate

C22H20N2O3S2 — CID 1106438

IUPACethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H20N2O3S2/c1-3-27-21(26)18-17(15-11-9-14(2)10-12-15)13-29-20(18)24-22(28)23-19(25)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H2,23,24,25,28)
InChIKeyOEMYMBNRQYNHOT-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.03
Rot. Bonds5

About ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 1106438) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID1106438
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Nameethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H20N2O3S2/c1-3-27-21(26)18-17(15-11-9-14(2)10-12-15)13-29-20(18)24-22(28)23-19(25)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H2,23,24,25,28)
InChIKeyOEMYMBNRQYNHOT-UHFFFAOYSA-N
XLogP5.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
CID 110825140
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693094
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174432
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate (CID 1106438) is ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is OEMYMBNRQYNHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-3-27-21(26)18-17(15-11-9-14(2)10-12-15)13-29-20(18)24-22(28)23-19(25)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H2,23,24,25,28).
What are the key properties of ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 1106438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).