[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate

C29H29N3O6S — CID 3589989

IUPAC[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O6S/c1-3-35-22-10-6-20(7-11-22)31-29(30-17-19-5-14-24-25(15-19)38-18-37-24)39-26-16-27(33)32(28(26)34)21-8-12-23(13-9-21)36-4-2/h5-15,26H,3-4,16-18H2,1-2H3,(H,30,31)
InChIKeyMYVJHZSNQHDWSO-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.25
Rot. Bonds9

About [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate

[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate (PubChem CID 3589989) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate
PubChem CID3589989
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O6S/c1-3-35-22-10-6-20(7-11-22)31-29(30-17-19-5-14-24-25(15-19)38-18-37-24)39-26-16-27(33)32(28(26)34)21-8-12-23(13-9-21)36-4-2/h5-15,26H,3-4,16-18H2,1-2H3,(H,30,31)
InChIKeyMYVJHZSNQHDWSO-UHFFFAOYSA-N
XLogP5.25
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-({[(1,3-Benzodioxol-5-ylmethyl)amino][(4-ethoxyphenyl)imino]methyl}sulfanyl)-2,5-dioxo-1-pyrrolidinyl]benzoic acid
CID 4664178
2,5-dioxo-1-phenyl-3-pyrrolidinyl N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-ethoxyphenyl)imidothiocarbamate
CID 4664179
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 647932
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 648556
2,5-dioxo-1-phenylpyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-methylcarbamimidothioate
CID 652180
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655737
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661737
2,5-dioxopyrrolidin-3-yl N-(1,3-benzodioxol-5-ylmethyl)-N'-phenylcarbamimidothioate
CID 2866440
2-[(2-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)thio]-N-(4-ethoxyphenyl)acetamide
CID 4062083
2-(1,3-Benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 4220195
(2E)-N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135399457
1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-ethylcarbamimidothioate
CID 2869016

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
The IUPAC name of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate (CID 3589989) is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
The canonical SMILES for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate is CCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
The InChIKey is MYVJHZSNQHDWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-3-35-22-10-6-20(7-11-22)31-29(30-17-19-5-14-24-25(15-19)38-18-37-24)39-26-16-27(33)32(28(26)34)21-8-12-23(13-9-21)36-4-2/h5-15,26H,3-4,16-18H2,1-2H3,(H,30,31).
What are the key properties of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate?
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate has a molecular weight of 547.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 3589989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).