ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate

C27H24N2O2S3 — CID 19677704

IUPACethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2Sc2ccccc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C27H24N2O2S3/c1-3-31-26(30)24-23(19-12-6-4-7-13-19)18(2)33-25(24)29-27(32)28-21-16-10-11-17-22(21)34-20-14-8-5-9-15-20/h4-17H,3H2,1-2H3,(H2,28,29,32)
InChIKeyUVMKWWQRVAMOJA-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.86
Rot. Bonds7

About ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate

ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19677704) has the molecular formula C27H24N2O2S3 and a molecular weight of 504.70 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19677704
Molecular FormulaC27H24N2O2S3
Molecular Weight504.70 g/mol
Exact Mass504.10
IUPAC Nameethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2Sc2ccccc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C27H24N2O2S3/c1-3-31-26(30)24-23(19-12-6-4-7-13-19)18(2)33-25(24)29-27(32)28-21-16-10-11-17-22(21)34-20-14-8-5-9-15-20/h4-17H,3H2,1-2H3,(H2,28,29,32)
InChIKeyUVMKWWQRVAMOJA-UHFFFAOYSA-N
XLogP7.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.86
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

diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677701
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
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-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate (CID 19677704) is ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2Sc2ccccc2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is UVMKWWQRVAMOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S3/c1-3-31-26(30)24-23(19-12-6-4-7-13-19)18(2)33-25(24)29-27(32)28-21-16-10-11-17-22(21)34-20-14-8-5-9-15-20/h4-17H,3H2,1-2H3,(H2,28,29,32).
What are the key properties of ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 504.70 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19677704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).