(E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide

C22H24N4O4S — CID 143512597

IUPAC(E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide
SMILESC=C1NC(=O)[C@@](C#C/C=C(/S/C=C\C)C(N)=O)(CNCc2ccc(OC)cc2C=O)N1
InChIInChI=1S/C22H24N4O4S/c1-4-10-31-19(20(23)28)6-5-9-22(21(29)25-15(2)26-22)14-24-12-16-7-8-18(30-3)11-17(16)13-27/h4,6-8,10-11,13,24,26H,2,12,14H2,1,3H3,(H2,23,28)(H,25,29)/b10-4-,19-6+/t22-/m1/s1
InChIKeyNFHAJOLPMSGTOJ-IGAQQFFQSA-N
MW440.53 g/mol
LogP1.17
Rot. Bonds9

About (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide

(E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide (PubChem CID 143512597) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide.

Molecular Properties

Compound Name(E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide
PubChem CID143512597
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide
SMILESC=C1NC(=O)[C@@](C#C/C=C(/S/C=C\C)C(N)=O)(CNCc2ccc(OC)cc2C=O)N1
InChIInChI=1S/C22H24N4O4S/c1-4-10-31-19(20(23)28)6-5-9-22(21(29)25-15(2)26-22)14-24-12-16-7-8-18(30-3)11-17(16)13-27/h4,6-8,10-11,13,24,26H,2,12,14H2,1,3H3,(H2,23,28)(H,25,29)/b10-4-,19-6+/t22-/m1/s1
InChIKeyNFHAJOLPMSGTOJ-IGAQQFFQSA-N
XLogP1.17
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide with MolForge

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Related Compounds

2-[[[(4R)-4-(4-hydroxyphenyl)-2,5-dioxoimidazolidin-4-yl]methylamino]methyl]-5-methoxybenzaldehyde
CID 143510183
N-[(2-formyl-4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 14713110
methyl 3-(2-formyl-4-methoxyphenyl)propanoate
CID 87139942
2-(aminooxymethyl)-5-methoxybenzaldehyde
CID 117278594
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
2-(2-formyl-4-methoxyphenyl)-5-methoxybenzamide
CID 174287412
2-butyl-5-methoxybenzaldehyde
CID 10631601
5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde
CID 117340822
(2,4-dimethoxyphenyl)methylurea
CID 53362457
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
3-(2-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481996

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide?
The IUPAC name of (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide (CID 143512597) is (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide.
What is the SMILES notation for (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide?
The canonical SMILES for (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide is C=C1NC(=O)[C@@](C#C/C=C(/S/C=C\C)C(N)=O)(CNCc2ccc(OC)cc2C=O)N1.
What is the InChIKey of (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide?
The InChIKey is NFHAJOLPMSGTOJ-IGAQQFFQSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-10-31-19(20(23)28)6-5-9-22(21(29)25-15(2)26-22)14-24-12-16-7-8-18(30-3)11-17(16)13-27/h4,6-8,10-11,13,24,26H,2,12,14H2,1,3H3,(H2,23,28)(H,25,29)/b10-4-,19-6+/t22-/m1/s1.
What are the key properties of (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide?
(E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide has a molecular weight of 440.53 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4R)-4-[[(2-formyl-4-methoxyphenyl)methylamino]methyl]-2-methylidene-5-oxoimidazolidin-4-yl]-2-[(Z)-prop-1-enyl]sulfanylpent-2-en-4-ynamide is sourced from PubChem (CID 143512597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).