[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate

C20H31N2O4PS — CID 70593169

IUPAC[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate
SMILESCCCCC=CC(=O)Oc1ccc(C(=O)N(C)P(=O)(NC)SC(C)CC)cc1
InChIInChI=1S/C20H31N2O4PS/c1-6-8-9-10-11-19(23)26-18-14-12-17(13-15-18)20(24)22(5)27(25,21-4)28-16(3)7-2/h10-16H,6-9H2,1-5H3,(H,21,25)
InChIKeySRYQMJKJZMWBMM-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.27
Rot. Bonds11

About [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate

[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate (PubChem CID 70593169) has the molecular formula C20H31N2O4PS and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate.

Molecular Properties

Compound Name[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate
PubChem CID70593169
Molecular FormulaC20H31N2O4PS
Molecular Weight426.52 g/mol
Exact Mass426.17
IUPAC Name[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate
SMILESCCCCC=CC(=O)Oc1ccc(C(=O)N(C)P(=O)(NC)SC(C)CC)cc1
InChIInChI=1S/C20H31N2O4PS/c1-6-8-9-10-11-19(23)26-18-14-12-17(13-15-18)20(24)22(5)27(25,21-4)28-16(3)7-2/h10-16H,6-9H2,1-5H3,(H,21,25)
InChIKeySRYQMJKJZMWBMM-UHFFFAOYSA-N
XLogP5.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate
CID 70591889
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
CID 54408453
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
CID 18993843
(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993850
N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide
CID 57099973
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate?
The IUPAC name of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate (CID 70593169) is [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate.
What is the SMILES notation for [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate?
The canonical SMILES for [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate is CCCCC=CC(=O)Oc1ccc(C(=O)N(C)P(=O)(NC)SC(C)CC)cc1.
What is the InChIKey of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate?
The InChIKey is SRYQMJKJZMWBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O4PS/c1-6-8-9-10-11-19(23)26-18-14-12-17(13-15-18)20(24)22(5)27(25,21-4)28-16(3)7-2/h10-16H,6-9H2,1-5H3,(H,21,25).
What are the key properties of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate?
[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate has a molecular weight of 426.52 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate is sourced from PubChem (CID 70593169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).