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

C28H22ClNO6S — CID 108721969

IUPACpropan-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
SMILESCC(C)OC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccs2)cc1
InChIInChI=1S/C28H22ClNO6S/c1-15(2)35-23(31)12-16-5-8-19(9-6-16)30-25(22-4-3-11-37-22)24(27(33)28(30)34)26(32)21-14-17-13-18(29)7-10-20(17)36-21/h3-11,13-15,25,33H,12H2,1-2H3
InChIKeyYQSDQPBGNDEQCJ-UHFFFAOYSA-N
MW536.01 g/mol
LogP6.42
Rot. Bonds7

About 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

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 (PubChem CID 108721969) has the molecular formula C28H22ClNO6S and a molecular weight of 536.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID108721969
Molecular FormulaC28H22ClNO6S
Molecular Weight536.01 g/mol
Exact Mass535.09
IUPAC Namepropan-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
SMILESCC(C)OC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccs2)cc1
InChIInChI=1S/C28H22ClNO6S/c1-15(2)35-23(31)12-16-5-8-19(9-6-16)30-25(22-4-3-11-37-22)24(27(33)28(30)34)26(32)21-14-17-13-18(29)7-10-20(17)36-21/h3-11,13-15,25,33H,12H2,1-2H3
InChIKeyYQSDQPBGNDEQCJ-UHFFFAOYSA-N
XLogP6.42
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622448
propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate
CID 108672393
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-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588137
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588701
1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587725
[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687667
1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720490
ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate
CID 108691931
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722561
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589136
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108684716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccs2)cc1.
What is the InChIKey of 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?
The InChIKey is YQSDQPBGNDEQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO6S/c1-15(2)35-23(31)12-16-5-8-19(9-6-16)30-25(22-4-3-11-37-22)24(27(33)28(30)34)26(32)21-14-17-13-18(29)7-10-20(17)36-21/h3-11,13-15,25,33H,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 536.01 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108721969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).