2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate

C50H60N2O9S2 — CID 145009694

IUPAC2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate
SMILESC=CCC(CC=C)(C(=O)c1ccc(Sc2ccc(OC(=O)OC)cc2)cc1)N1CCOCC1.CCC(CC)(C(=O)c1ccc(Sc2ccc(OCOC)cc2)cc1)N1CCOCC1
InChIInChI=1S/C26H29NO5S.C24H31NO4S/c1-4-14-26(15-5-2,27-16-18-31-19-17-27)24(28)20-6-10-22(11-7-20)33-23-12-8-21(9-13-23)32-25(29)30-3;1-4-24(5-2,25-14-16-28-17-15-25)23(26)19-6-10-21(11-7-19)30-22-12-8-20(9-13-22)29-18-27-3/h4-13H,1-2,14-19H2,3H3;6-13H,4-5,14-18H2,1-3H3
InChIKeyAXVCANFJUCCWCO-UHFFFAOYSA-N
MW897.17 g/mol
LogP10.28
Rot. Bonds20

About 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate

2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate (PubChem CID 145009694) has the molecular formula C50H60N2O9S2 and a molecular weight of 897.17 g/mol. Its IUPAC name is 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate.

Molecular Properties

Compound Name2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate
PubChem CID145009694
Molecular FormulaC50H60N2O9S2
Molecular Weight897.17 g/mol
Exact Mass896.37
IUPAC Name2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate
SMILESC=CCC(CC=C)(C(=O)c1ccc(Sc2ccc(OC(=O)OC)cc2)cc1)N1CCOCC1.CCC(CC)(C(=O)c1ccc(Sc2ccc(OCOC)cc2)cc1)N1CCOCC1
InChIInChI=1S/C26H29NO5S.C24H31NO4S/c1-4-14-26(15-5-2,27-16-18-31-19-17-27)24(28)20-6-10-22(11-7-20)33-23-12-8-21(9-13-23)32-25(29)30-3;1-4-24(5-2,25-14-16-28-17-15-25)23(26)19-6-10-21(11-7-19)30-22-12-8-20(9-13-22)29-18-27-3/h4-13H,1-2,14-19H2,3H3;6-13H,4-5,14-18H2,1-3H3
InChIKeyAXVCANFJUCCWCO-UHFFFAOYSA-N
XLogP10.28
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.17
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate?
The IUPAC name of 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate (CID 145009694) is 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate.
What is the SMILES notation for 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate?
The canonical SMILES for 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate is C=CCC(CC=C)(C(=O)c1ccc(Sc2ccc(OC(=O)OC)cc2)cc1)N1CCOCC1.CCC(CC)(C(=O)c1ccc(Sc2ccc(OCOC)cc2)cc1)N1CCOCC1.
What is the InChIKey of 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate?
The InChIKey is AXVCANFJUCCWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S.C24H31NO4S/c1-4-14-26(15-5-2,27-16-18-31-19-17-27)24(28)20-6-10-22(11-7-20)33-23-12-8-21(9-13-23)32-25(29)30-3;1-4-24(5-2,25-14-16-28-17-15-25)23(26)19-6-10-21(11-7-19)30-22-12-8-20(9-13-22)29-18-27-3/h4-13H,1-2,14-19H2,3H3;6-13H,4-5,14-18H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate?
2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate has a molecular weight of 897.17 g/mol, XLogP of 10.28, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[4-(methoxymethoxy)phenyl]sulfanylphenyl]-2-morpholin-4-ylbutan-1-one;methyl [4-[4-(2-morpholin-4-yl-2-prop-2-enylpent-4-enoyl)phenyl]sulfanylphenyl] carbonate is sourced from PubChem (CID 145009694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).