3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one

C26H20ClNO6S — CID 108587137

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1ccccc1CN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cccs1
InChIInChI=1S/C26H20ClNO6S/c1-32-17-7-4-3-6-14(17)13-28-22(20-8-5-9-35-20)21(24(30)26(28)31)23(29)18-11-15-10-16(27)12-19(33-2)25(15)34-18/h3-12,22,30H,13H2,1-2H3
InChIKeyPPBAHDDAQDSMQE-UHFFFAOYSA-N
MW509.97 g/mol
LogP5.94
Rot. Bonds7

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108587137) has the molecular formula C26H20ClNO6S and a molecular weight of 509.97 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108587137
Molecular FormulaC26H20ClNO6S
Molecular Weight509.97 g/mol
Exact Mass509.07
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1ccccc1CN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cccs1
InChIInChI=1S/C26H20ClNO6S/c1-32-17-7-4-3-6-14(17)13-28-22(20-8-5-9-35-20)21(24(30)26(28)31)23(29)18-11-15-10-16(27)12-19(33-2)25(15)34-18/h3-12,22,30H,13H2,1-2H3
InChIKeyPPBAHDDAQDSMQE-UHFFFAOYSA-N
XLogP5.94
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588616
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632062
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108701774
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108715624
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634387
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609186
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108650497
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108597457
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694587

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one is COc1ccccc1CN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cccs1.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is PPBAHDDAQDSMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO6S/c1-32-17-7-4-3-6-14(17)13-28-22(20-8-5-9-35-20)21(24(30)26(28)31)23(29)18-11-15-10-16(27)12-19(33-2)25(15)34-18/h3-12,22,30H,13H2,1-2H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 509.97 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108587137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).