ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

C21H20N2O3S2 — CID 11795959

IUPACethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C21H20N2O3S2/c1-3-26-20(24)17-13-18(14-7-5-4-6-8-14)28-19(17)23-21(27)22-15-9-11-16(25-2)12-10-15/h4-13H,3H2,1-2H3,(H2,22,23,27)
InChIKeyJYMAAKYTONPVDV-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.41
Rot. Bonds6

About ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 11795959) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID11795959
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Nameethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C21H20N2O3S2/c1-3-26-20(24)17-13-18(14-7-5-4-6-8-14)28-19(17)23-21(27)22-15-9-11-16(25-2)12-10-15/h4-13H,3H2,1-2H3,(H2,22,23,27)
InChIKeyJYMAAKYTONPVDV-UHFFFAOYSA-N
XLogP5.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.41
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 2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19686994
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
CID 19648999
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
ethyl 2-[1-(3,4-dimethylphenyl)ethylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19675035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 11795959) is ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is JYMAAKYTONPVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-3-26-20(24)17-13-18(14-7-5-4-6-8-14)28-19(17)23-21(27)22-15-9-11-16(25-2)12-10-15/h4-13H,3H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 11795959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).