4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C22H19ClN2O5S2 — CID 17114028

IUPAC4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)sc(C(=O)OC)c1C
InChIInChI=1S/C22H19ClN2O5S2/c1-4-30-20(27)16-11(2)17(21(28)29-3)32-19(16)25-22(31)24-18(26)14-9-5-8-13-12(14)7-6-10-15(13)23/h5-10H,4H2,1-3H3,(H2,24,25,26,31)
InChIKeyXLNWFIXJUQGSOZ-UHFFFAOYSA-N
MW490.99 g/mol
LogP4.95
Rot. Bonds5

About 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 17114028) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID17114028
Molecular FormulaC22H19ClN2O5S2
Molecular Weight490.99 g/mol
Exact Mass490.04
IUPAC Name4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)sc(C(=O)OC)c1C
InChIInChI=1S/C22H19ClN2O5S2/c1-4-30-20(27)16-11(2)17(21(28)29-3)32-19(16)25-22(31)24-18(26)14-9-5-8-13-12(14)7-6-10-15(13)23/h5-10H,4H2,1-3H3,(H2,24,25,26,31)
InChIKeyXLNWFIXJUQGSOZ-UHFFFAOYSA-N
XLogP4.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.95
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

diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17114296
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
4-O-ethyl 2-O-methyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1327584
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23989450
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 17114028) is 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XLNWFIXJUQGSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c1-4-30-20(27)16-11(2)17(21(28)29-3)32-19(16)25-22(31)24-18(26)14-9-5-8-13-12(14)7-6-10-15(13)23/h5-10H,4H2,1-3H3,(H2,24,25,26,31).
What are the key properties of 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 490.99 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 17114028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).