methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate

C20H20N2O5S — CID 8928550

IUPACmethyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(C)c(C(=O)OC)s3)cc2C1=O
InChIInChI=1S/C20H20N2O5S/c1-4-5-8-22-18(24)13-7-6-12(10-14(13)19(22)25)17(23)21-15-9-11(2)16(28-15)20(26)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyJSLJCMMNCMXSTP-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.49
Rot. Bonds6

About methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate

methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 8928550) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID8928550
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(C)c(C(=O)OC)s3)cc2C1=O
InChIInChI=1S/C20H20N2O5S/c1-4-5-8-22-18(24)13-7-6-12(10-14(13)19(22)25)17(23)21-15-9-11(2)16(28-15)20(26)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyJSLJCMMNCMXSTP-UHFFFAOYSA-N
XLogP3.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate (CID 8928550) is methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate is CCCCN1C(=O)c2ccc(C(=O)Nc3cc(C)c(C(=O)OC)s3)cc2C1=O.
What is the InChIKey of methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is JSLJCMMNCMXSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-5-8-22-18(24)13-7-6-12(10-14(13)19(22)25)17(23)21-15-9-11(2)16(28-15)20(26)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,23).
What are the key properties of methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate?
methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 8928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).