methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C20H21NO6S — CID 102400141

IUPACmethyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(/C=C/C(=O)OC)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C20H21NO6S/c1-14-17(10-12-19(22)26-3)18(11-13-20(23)27-4)15(2)21(14)28(24,25)16-8-6-5-7-9-16/h5-13H,1-4H3/b12-10+,13-11+
InChIKeyQGEDVVAAGNRSRB-DCIPZJNNSA-N
MW403.46 g/mol
LogP2.71
Rot. Bonds6

About methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 102400141) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID102400141
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namemethyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(/C=C/C(=O)OC)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C20H21NO6S/c1-14-17(10-12-19(22)26-3)18(11-13-20(23)27-4)15(2)21(14)28(24,25)16-8-6-5-7-9-16/h5-13H,1-4H3/b12-10+,13-11+
InChIKeyQGEDVVAAGNRSRB-DCIPZJNNSA-N
XLogP2.71
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
CID 10253077
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
CID 102374374
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123716885
methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate
CID 12066527
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate
CID 69221033

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 102400141) is methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COC(=O)/C=C/c1c(/C=C/C(=O)OC)c(C)n(S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is QGEDVVAAGNRSRB-DCIPZJNNSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-14-17(10-12-19(22)26-3)18(11-13-20(23)27-4)15(2)21(14)28(24,25)16-8-6-5-7-9-16/h5-13H,1-4H3/b12-10+,13-11+.
What are the key properties of methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 403.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 102400141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).