(2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide

C19H24N2O5S — CID 143738877

IUPAC(2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1CC1C(=O)NSc1ccccc1NC(=O)COCCOCCC=O
InChIInChI=1S/C19H24N2O5S/c1-2-14-12-15(14)19(24)21-27-17-7-4-3-6-16(17)20-18(23)13-26-11-10-25-9-5-8-22/h2-4,6-8,14-15H,1,5,9-13H2,(H,20,23)(H,21,24)/t14-,15?/m1/s1
InChIKeyVMZCNERYLXCYED-GICMACPYSA-N
MW392.48 g/mol
LogP2.19
Rot. Bonds13

About (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide

(2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide (PubChem CID 143738877) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide
PubChem CID143738877
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name(2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1CC1C(=O)NSc1ccccc1NC(=O)COCCOCCC=O
InChIInChI=1S/C19H24N2O5S/c1-2-14-12-15(14)19(24)21-27-17-7-4-3-6-16(17)20-18(23)13-26-11-10-25-9-5-8-22/h2-4,6-8,14-15H,1,5,9-13H2,(H,20,23)(H,21,24)/t14-,15?/m1/s1
InChIKeyVMZCNERYLXCYED-GICMACPYSA-N
XLogP2.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-N-[2-(methylamino)phenyl]sulfanylcyclopropane-1-carboxamide
CID 143562841
2-[1-(2-ethenylcyclopropyl)ethenylamino]sulfanyl-N-methylaniline
CID 143563572
3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid
CID 143738795
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8772895
trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 143563480
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
2-(2-aminoethoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 79463489
2-(1-aminocyclohexyl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 64683280
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 36678801
2-(2-aminoethoxy)-N-[2-(2-methylpropoxy)phenyl]acetamide
CID 79474018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide (CID 143738877) is (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide is C=C[C@@H]1CC1C(=O)NSc1ccccc1NC(=O)COCCOCCC=O.
What is the InChIKey of (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide?
The InChIKey is VMZCNERYLXCYED-GICMACPYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-14-12-15(14)19(24)21-27-17-7-4-3-6-16(17)20-18(23)13-26-11-10-25-9-5-8-22/h2-4,6-8,14-15H,1,5,9-13H2,(H,20,23)(H,21,24)/t14-,15?/m1/s1.
What are the key properties of (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide?
(2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 2.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide is sourced from PubChem (CID 143738877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).