ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C21H20N2O4S3 — CID 2210109

IUPACethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H20N2O4S3/c1-4-27-19(24)16-15(13-8-6-5-7-9-13)12(2)30-18(16)23-21(28)22-14-10-11-29-17(14)20(25)26-3/h5-11H,4H2,1-3H3,(H2,22,23,28)
InChIKeyCMHNNVCTDRVOQU-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.56
Rot. Bonds6

About ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 2210109) has the molecular formula C21H20N2O4S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID2210109
Molecular FormulaC21H20N2O4S3
Molecular Weight460.60 g/mol
Exact Mass460.06
IUPAC Nameethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H20N2O4S3/c1-4-27-19(24)16-15(13-8-6-5-7-9-13)12(2)30-18(16)23-21(28)22-14-10-11-29-17(14)20(25)26-3/h5-11H,4H2,1-3H3,(H2,22,23,28)
InChIKeyCMHNNVCTDRVOQU-UHFFFAOYSA-N
XLogP5.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19655476
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 2210109) is ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is CMHNNVCTDRVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S3/c1-4-27-19(24)16-15(13-8-6-5-7-9-13)12(2)30-18(16)23-21(28)22-14-10-11-29-17(14)20(25)26-3/h5-11H,4H2,1-3H3,(H2,22,23,28).
What are the key properties of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2210109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).