butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate

C19H16ClNO4S — CID 110583118

IUPACbutyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C19H16ClNO4S/c1-2-3-9-25-19(24)12-6-4-7-13(11-12)21-17(22)15(16(20)18(21)23)14-8-5-10-26-14/h4-8,10-11H,2-3,9H2,1H3
InChIKeyRBJYORQFEFMXAW-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.23
Rot. Bonds6

About butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate

butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate (PubChem CID 110583118) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
PubChem CID110583118
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Namebutyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C19H16ClNO4S/c1-2-3-9-25-19(24)12-6-4-7-13(11-12)21-17(22)15(16(20)18(21)23)14-8-5-10-26-14/h4-8,10-11H,2-3,9H2,1H3
InChIKeyRBJYORQFEFMXAW-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110582850
butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561867
3-chloro-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583005
butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561864
butyl 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173892
butyl 3-carbamoylbenzoate
CID 112725414
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583101
propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate
CID 110554464
3-chloro-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583072
3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1100338
2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51096159

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The IUPAC name of butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate (CID 110583118) is butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate.
What is the SMILES notation for butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The canonical SMILES for butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate is CCCCOC(=O)c1cccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)c1.
What is the InChIKey of butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The InChIKey is RBJYORQFEFMXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-2-3-9-25-19(24)12-6-4-7-13(11-12)21-17(22)15(16(20)18(21)23)14-8-5-10-26-14/h4-8,10-11H,2-3,9H2,1H3.
What are the key properties of butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate?
butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate has a molecular weight of 389.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate is sourced from PubChem (CID 110583118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).