ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate

C24H22Cl2N2O4S2 — CID 19188491

IUPACethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N2O4S2/c1-2-31-23(30)21-17(15-7-4-3-5-8-15)14-34-22(21)28-24(33)27-20(29)9-6-12-32-19-11-10-16(25)13-18(19)26/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3,(H2,27,28,29,33)
InChIKeyLDYJTEFPHSUKBC-UHFFFAOYSA-N
MW537.49 g/mol
LogP6.57
Rot. Bonds9

About ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 19188491) has the molecular formula C24H22Cl2N2O4S2 and a molecular weight of 537.49 g/mol. Its IUPAC name is ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
PubChem CID19188491
Molecular FormulaC24H22Cl2N2O4S2
Molecular Weight537.49 g/mol
Exact Mass536.04
IUPAC Nameethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N2O4S2/c1-2-31-23(30)21-17(15-7-4-3-5-8-15)14-34-22(21)28-24(33)27-20(29)9-6-12-32-19-11-10-16(25)13-18(19)26/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3,(H2,27,28,29,33)
InChIKeyLDYJTEFPHSUKBC-UHFFFAOYSA-N
XLogP6.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate
CID 55333613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate (CID 19188491) is ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is LDYJTEFPHSUKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4S2/c1-2-31-23(30)21-17(15-7-4-3-5-8-15)14-34-22(21)28-24(33)27-20(29)9-6-12-32-19-11-10-16(25)13-18(19)26/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3,(H2,27,28,29,33).
What are the key properties of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 537.49 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19188491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).