[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate

C22H32N2O4S — CID 57067153

IUPAC[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate
SMILESCOCN1CCSC(=Cc2cc(CN(C)C)c(OC(C)=O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C22H32N2O4S/c1-15(25)28-20-17(13-23(5)6)10-16(11-18(20)22(2,3)4)12-19-21(26)24(14-27-7)8-9-29-19/h10-12H,8-9,13-14H2,1-7H3
InChIKeyAJQPYYOXSZUVAQ-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.49
Rot. Bonds6

About [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate

[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate (PubChem CID 57067153) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate
PubChem CID57067153
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate
SMILESCOCN1CCSC(=Cc2cc(CN(C)C)c(OC(C)=O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C22H32N2O4S/c1-15(25)28-20-17(13-23(5)6)10-16(11-18(20)22(2,3)4)12-19-21(26)24(14-27-7)8-9-29-19/h10-12H,8-9,13-14H2,1-7H3
InChIKeyAJQPYYOXSZUVAQ-UHFFFAOYSA-N
XLogP3.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate (CID 57067153) is [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate is COCN1CCSC(=Cc2cc(CN(C)C)c(OC(C)=O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate?
The InChIKey is AJQPYYOXSZUVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-15(25)28-20-17(13-23(5)6)10-16(11-18(20)22(2,3)4)12-19-21(26)24(14-27-7)8-9-29-19/h10-12H,8-9,13-14H2,1-7H3.
What are the key properties of [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate?
[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate has a molecular weight of 420.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 57067153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).