S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate

C27H31N3O8S4 — CID 142247613

IUPACS-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate
SMILESCCS(=O)(=O)NC/C(=C\c1ccc(OCOC)cc1)c1c(S)n(Cc2ccccc2SC)c(=O)n(CC(=O)SO)c1=O
InChIInChI=1S/C27H31N3O8S4/c1-4-42(35,36)28-14-20(13-18-9-11-21(12-10-18)38-17-37-2)24-25(32)29(16-23(31)41-34)27(33)30(26(24)39)15-19-7-5-6-8-22(19)40-3/h5-13,28,34,39H,4,14-17H2,1-3H3/b20-13+
InChIKeyFXSYZCDZFVVBCS-DEDYPNTBSA-N
MW653.83 g/mol
LogP3.26
Rot. Bonds14

About S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate

S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate (PubChem CID 142247613) has the molecular formula C27H31N3O8S4 and a molecular weight of 653.83 g/mol. Its IUPAC name is S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate.

Molecular Properties

Compound NameS-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate
PubChem CID142247613
Molecular FormulaC27H31N3O8S4
Molecular Weight653.83 g/mol
Exact Mass653.10
IUPAC NameS-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate
SMILESCCS(=O)(=O)NC/C(=C\c1ccc(OCOC)cc1)c1c(S)n(Cc2ccccc2SC)c(=O)n(CC(=O)SO)c1=O
InChIInChI=1S/C27H31N3O8S4/c1-4-42(35,36)28-14-20(13-18-9-11-21(12-10-18)38-17-37-2)24-25(32)29(16-23(31)41-34)27(33)30(26(24)39)15-19-7-5-6-8-22(19)40-3/h5-13,28,34,39H,4,14-17H2,1-3H3/b20-13+
InChIKeyFXSYZCDZFVVBCS-DEDYPNTBSA-N
XLogP3.26
TPSA145.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate?
The IUPAC name of S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate (CID 142247613) is S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate.
What is the SMILES notation for S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate?
The canonical SMILES for S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate is CCS(=O)(=O)NC/C(=C\c1ccc(OCOC)cc1)c1c(S)n(Cc2ccccc2SC)c(=O)n(CC(=O)SO)c1=O.
What is the InChIKey of S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate?
The InChIKey is FXSYZCDZFVVBCS-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H31N3O8S4/c1-4-42(35,36)28-14-20(13-18-9-11-21(12-10-18)38-17-37-2)24-25(32)29(16-23(31)41-34)27(33)30(26(24)39)15-19-7-5-6-8-22(19)40-3/h5-13,28,34,39H,4,14-17H2,1-3H3/b20-13+.
What are the key properties of S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate?
S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate has a molecular weight of 653.83 g/mol, XLogP of 3.26, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate is sourced from PubChem (CID 142247613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).