ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H24N2O4S2 — CID 19677432

IUPACethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)c(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H24N2O4S2/c1-5-29-22(26)20-19(15-9-7-6-8-10-15)14(2)31-21(20)25-23(30)24-16-11-12-17(27-3)18(13-16)28-4/h6-13H,5H2,1-4H3,(H2,24,25,30)
InChIKeyVKBMVDVFNXLRCA-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.73
Rot. Bonds7

About ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19677432) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19677432
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Nameethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)c(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H24N2O4S2/c1-5-29-22(26)20-19(15-9-7-6-8-10-15)14(2)31-21(20)25-23(30)24-16-11-12-17(27-3)18(13-16)28-4/h6-13H,5H2,1-4H3,(H2,24,25,30)
InChIKeyVKBMVDVFNXLRCA-UHFFFAOYSA-N
XLogP5.73
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162662835
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2211573
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19677432) is ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OC)c(OC)c2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is VKBMVDVFNXLRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-5-29-22(26)20-19(15-9-7-6-8-10-15)14(2)31-21(20)25-23(30)24-16-11-12-17(27-3)18(13-16)28-4/h6-13H,5H2,1-4H3,(H2,24,25,30).
What are the key properties of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19677432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).