methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

C26H22ClF2NO7S — CID 177166307

IUPACmethyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CCCc1cc(O)c(C(=O)/C(C)=C/c2sc(Oc3ccc(F)c(F)c3)cc2Cl)c(=O)o1
InChIInChI=1S/C26H22ClF2NO7S/c1-14(10-21-17(27)13-22(38-21)36-16-7-8-18(28)19(29)11-16)24(32)23-20(31)12-15(37-25(23)33)6-4-3-5-9-30-26(34)35-2/h5,7-13,31H,3-4,6H2,1-2H3,(H,30,34)/b9-5+,14-10+
InChIKeySTFPNSLEBQWJRD-LQQFGEHRSA-N
MW565.98 g/mol
LogP6.61
Rot. Bonds10

About methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (PubChem CID 177166307) has the molecular formula C26H22ClF2NO7S and a molecular weight of 565.98 g/mol. Its IUPAC name is methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
PubChem CID177166307
Molecular FormulaC26H22ClF2NO7S
Molecular Weight565.98 g/mol
Exact Mass565.08
IUPAC Namemethyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CCCc1cc(O)c(C(=O)/C(C)=C/c2sc(Oc3ccc(F)c(F)c3)cc2Cl)c(=O)o1
InChIInChI=1S/C26H22ClF2NO7S/c1-14(10-21-17(27)13-22(38-21)36-16-7-8-18(28)19(29)11-16)24(32)23-20(31)12-15(37-25(23)33)6-4-3-5-9-30-26(34)35-2/h5,7-13,31H,3-4,6H2,1-2H3,(H,30,34)/b9-5+,14-10+
InChIKeySTFPNSLEBQWJRD-LQQFGEHRSA-N
XLogP6.61
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.98
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The IUPAC name of methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (CID 177166307) is methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is COC(=O)N/C=C/CCCc1cc(O)c(C(=O)/C(C)=C/c2sc(Oc3ccc(F)c(F)c3)cc2Cl)c(=O)o1.
What is the InChIKey of methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The InChIKey is STFPNSLEBQWJRD-LQQFGEHRSA-N. The full InChI is InChI=1S/C26H22ClF2NO7S/c1-14(10-21-17(27)13-22(38-21)36-16-7-8-18(28)19(29)11-16)24(32)23-20(31)12-15(37-25(23)33)6-4-3-5-9-30-26(34)35-2/h5,7-13,31H,3-4,6H2,1-2H3,(H,30,34)/b9-5+,14-10+.
What are the key properties of methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate has a molecular weight of 565.98 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is sourced from PubChem (CID 177166307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).