2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate

C22H27ClN2O5S2 — CID 154666227

IUPAC2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
SMILESCC/C(=C\C(=N\C)OCCC1(O)COC1)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C22H27ClN2O5S2/c1-4-15(10-21(24-2)30-8-7-22(26)13-29-14-22)16-9-20(31-12-16)18-6-5-17(11-19(18)23)25-32(3,27)28/h5-6,9-12,25-26H,4,7-8,13-14H2,1-3H3/b15-10+,24-21-
InChIKeyQGQMYITVAWNHQR-JEGWSZCRSA-N
MW499.05 g/mol
LogP4.43
Rot. Bonds9

About 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate

2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (PubChem CID 154666227) has the molecular formula C22H27ClN2O5S2 and a molecular weight of 499.05 g/mol. Its IUPAC name is 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.

Molecular Properties

Compound Name2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
PubChem CID154666227
Molecular FormulaC22H27ClN2O5S2
Molecular Weight499.05 g/mol
Exact Mass498.10
IUPAC Name2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
SMILESCC/C(=C\C(=N\C)OCCC1(O)COC1)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C22H27ClN2O5S2/c1-4-15(10-21(24-2)30-8-7-22(26)13-29-14-22)16-9-20(31-12-16)18-6-5-17(11-19(18)23)25-32(3,27)28/h5-6,9-12,25-26H,4,7-8,13-14H2,1-3H3/b15-10+,24-21-
InChIKeyQGQMYITVAWNHQR-JEGWSZCRSA-N
XLogP4.43
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The IUPAC name of 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (CID 154666227) is 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.
What is the SMILES notation for 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The canonical SMILES for 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is CC/C(=C\C(=N\C)OCCC1(O)COC1)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The InChIKey is QGQMYITVAWNHQR-JEGWSZCRSA-N. The full InChI is InChI=1S/C22H27ClN2O5S2/c1-4-15(10-21(24-2)30-8-7-22(26)13-29-14-22)16-9-20(31-12-16)18-6-5-17(11-19(18)23)25-32(3,27)28/h5-6,9-12,25-26H,4,7-8,13-14H2,1-3H3/b15-10+,24-21-.
What are the key properties of 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate has a molecular weight of 499.05 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyoxetan-3-yl)ethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is sourced from PubChem (CID 154666227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).