2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate

C29H24ClNO7S — CID 108722145

IUPAC2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C(=O)OCC(C)C)cc4)C3c3cccs3)oc12
InChIInChI=1S/C29H24ClNO7S/c1-15(2)14-37-29(35)16-6-8-19(9-7-16)31-24(22-5-4-10-39-22)23(26(33)28(31)34)25(32)20-12-17-11-18(30)13-21(36-3)27(17)38-20/h4-13,15,24,33H,14H2,1-3H3
InChIKeyMCRGIECEPYLDKI-UHFFFAOYSA-N
MW566.03 g/mol
LogP6.75
Rot. Bonds8

About 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate

2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 108722145) has the molecular formula C29H24ClNO7S and a molecular weight of 566.03 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
PubChem CID108722145
Molecular FormulaC29H24ClNO7S
Molecular Weight566.03 g/mol
Exact Mass565.10
IUPAC Name2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C(=O)OCC(C)C)cc4)C3c3cccs3)oc12
InChIInChI=1S/C29H24ClNO7S/c1-15(2)14-37-29(35)16-6-8-19(9-7-16)31-24(22-5-4-10-39-22)23(26(33)28(31)34)25(32)20-12-17-11-18(30)13-21(36-3)27(17)38-20/h4-13,15,24,33H,14H2,1-3H3
InChIKeyMCRGIECEPYLDKI-UHFFFAOYSA-N
XLogP6.75
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.03
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722128
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108670482
propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673526
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624422
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587137
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108579002
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(4-chlorophenyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677440
propan-2-yl 2-[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]phenyl]acetate
CID 108721969
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588616
ethyl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697678
2-methylpropyl 4-[(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722068
propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate
CID 108674135

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate (CID 108722145) is 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C(=O)OCC(C)C)cc4)C3c3cccs3)oc12.
What is the InChIKey of 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The InChIKey is MCRGIECEPYLDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO7S/c1-15(2)14-37-29(35)16-6-8-19(9-7-16)31-24(22-5-4-10-39-22)23(26(33)28(31)34)25(32)20-12-17-11-18(30)13-21(36-3)27(17)38-20/h4-13,15,24,33H,14H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 566.03 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108722145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).