dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

C19H22N2O7S2 — CID 19678046

IUPACdimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C19H22N2O7S2/c1-9-13(17(22)27-5)16(30-15(9)18(23)28-6)21-19(29)20-10-7-11(24-2)14(26-4)12(8-10)25-3/h7-8H,1-6H3,(H2,20,21,29)
InChIKeyMFBNLVFUSKFATO-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.46
Rot. Bonds7

About dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 19678046) has the molecular formula C19H22N2O7S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
PubChem CID19678046
Molecular FormulaC19H22N2O7S2
Molecular Weight454.53 g/mol
Exact Mass454.09
IUPAC Namedimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C19H22N2O7S2/c1-9-13(17(22)27-5)16(30-15(9)18(23)28-6)21-19(29)20-10-7-11(24-2)14(26-4)12(8-10)25-3/h7-8H,1-6H3,(H2,20,21,29)
InChIKeyMFBNLVFUSKFATO-UHFFFAOYSA-N
XLogP3.46
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19678195
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 4-methyl-5-(piperidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1131623
dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 2211734
dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19680437
dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 17284331
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19678517
4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17114296
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3135418
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (CID 19678046) is dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The InChIKey is MFBNLVFUSKFATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S2/c1-9-13(17(22)27-5)16(30-15(9)18(23)28-6)21-19(29)20-10-7-11(24-2)14(26-4)12(8-10)25-3/h7-8H,1-6H3,(H2,20,21,29).
What are the key properties of dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19678046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).