ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C35H37ClN2O8S — CID 143631677

IUPACethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=CS(=O)(=O)c1cccc(-c2cc(C)c(C3=C(O)C4(CCN(C(=O)CCc5c(C)[nH]c(C(=O)OCC)c5C)CC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C35H37ClN2O8S/c1-6-45-34(42)31-21(4)25(22(5)37-31)11-12-29(39)38-15-13-35(14-16-38)32(40)30(33(41)46-35)26-19-28(36)27(17-20(26)3)23-9-8-10-24(18-23)47(43,44)7-2/h7-10,17-19,37,40H,2,6,11-16H2,1,3-5H3
InChIKeyUBBKCLRMMRWIEK-UHFFFAOYSA-N
MW681.21 g/mol
LogP6.17
Rot. Bonds9

About ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 143631677) has the molecular formula C35H37ClN2O8S and a molecular weight of 681.21 g/mol. Its IUPAC name is ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID143631677
Molecular FormulaC35H37ClN2O8S
Molecular Weight681.21 g/mol
Exact Mass680.20
IUPAC Nameethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=CS(=O)(=O)c1cccc(-c2cc(C)c(C3=C(O)C4(CCN(C(=O)CCc5c(C)[nH]c(C(=O)OCC)c5C)CC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C35H37ClN2O8S/c1-6-45-34(42)31-21(4)25(22(5)37-31)11-12-29(39)38-15-13-35(14-16-38)32(40)30(33(41)46-35)26-19-28(36)27(17-20(26)3)23-9-8-10-24(18-23)47(43,44)7-2/h7-10,17-19,37,40H,2,6,11-16H2,1,3-5H3
InChIKeyUBBKCLRMMRWIEK-UHFFFAOYSA-N
XLogP6.17
TPSA143.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.21
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide
CID 59159706
3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 143631672
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 59159780
9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159756
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159789
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 59159842
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
CID 59159674
ethyl 4-[3-(4-carbamoylpiperidin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803805
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(cyclohexylmethyl)acetamide
CID 59293146
ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803891
3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide
CID 59159723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 143631677) is ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is C=CS(=O)(=O)c1cccc(-c2cc(C)c(C3=C(O)C4(CCN(C(=O)CCc5c(C)[nH]c(C(=O)OCC)c5C)CC4)OC3=O)cc2Cl)c1.
What is the InChIKey of ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UBBKCLRMMRWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN2O8S/c1-6-45-34(42)31-21(4)25(22(5)37-31)11-12-29(39)38-15-13-35(14-16-38)32(40)30(33(41)46-35)26-19-28(36)27(17-20(26)3)23-9-8-10-24(18-23)47(43,44)7-2/h7-10,17-19,37,40H,2,6,11-16H2,1,3-5H3.
What are the key properties of ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 681.21 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 143631677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).