(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

C22H25NO7S — CID 71767045

IUPAC(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=S)N(C)C
InChIInChI=1S/C22H25NO7S/c1-23(2)22(31)30-16-8-7-13(10-17(16)26-3)9-15(21(24)25)14-11-18(27-4)20(29-6)19(12-14)28-5/h7-12H,1-6H3,(H,24,25)/b15-9+
InChIKeySTSRAZSLYXOUQC-OQLLNIDSSA-N
MW447.51 g/mol
LogP3.57
Rot. Bonds8

About (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 71767045) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
PubChem CID71767045
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=S)N(C)C
InChIInChI=1S/C22H25NO7S/c1-23(2)22(31)30-16-8-7-13(10-17(16)26-3)9-15(21(24)25)14-11-18(27-4)20(29-6)19(12-14)28-5/h7-12H,1-6H3,(H,24,25)/b15-9+
InChIKeySTSRAZSLYXOUQC-OQLLNIDSSA-N
XLogP3.57
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 141130025
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
(E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 73056336
(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 83952582
(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53330139

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (CID 71767045) is (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is COc1cc(/C=C(/C(=O)O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=S)N(C)C.
What is the InChIKey of (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is STSRAZSLYXOUQC-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-23(2)22(31)30-16-8-7-13(10-17(16)26-3)9-15(21(24)25)14-11-18(27-4)20(29-6)19(12-14)28-5/h7-12H,1-6H3,(H,24,25)/b15-9+.
What are the key properties of (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 447.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 71767045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).