ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H24N2O3S2 — CID 19678192

IUPACethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H24N2O3S2/c1-5-28-22(26)20-19(16-9-7-6-8-10-16)15(3)30-21(20)25-23(29)24-18-12-11-17(27-4)13-14(18)2/h6-13H,5H2,1-4H3,(H2,24,25,29)
InChIKeyVVTVMAKPWPBDLW-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.03
Rot. Bonds6

About ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19678192) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19678192
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Nameethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H24N2O3S2/c1-5-28-22(26)20-19(16-9-7-6-8-10-16)15(3)30-21(20)25-23(29)24-18-12-11-17(27-4)13-14(18)2/h6-13H,5H2,1-4H3,(H2,24,25,29)
InChIKeyVVTVMAKPWPBDLW-UHFFFAOYSA-N
XLogP6.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.03
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 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
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
dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19678195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19678192) is ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2C)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is VVTVMAKPWPBDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-5-28-22(26)20-19(16-9-7-6-8-10-16)15(3)30-21(20)25-23(29)24-18-12-11-17(27-4)13-14(18)2/h6-13H,5H2,1-4H3,(H2,24,25,29).
What are the key properties of ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19678192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).