2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide

C13H23N3O6S — CID 167508857

IUPAC2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide
SMILESCOCC(OC(COC)N(C)/C=C\C(=O)NC=O)C(=O)NSC
InChIInChI=1S/C13H23N3O6S/c1-16(6-5-11(18)14-9-17)12(8-21-3)22-10(7-20-2)13(19)15-23-4/h5-6,9-10,12H,7-8H2,1-4H3,(H,15,19)(H,14,17,18)/b6-5-
InChIKeyPKFDGHFAVHHORG-WAYWQWQTSA-N
MW349.41 g/mol
LogP-0.90
Rot. Bonds12

About 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide

2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide (PubChem CID 167508857) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide.

Molecular Properties

Compound Name2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide
PubChem CID167508857
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide
SMILESCOCC(OC(COC)N(C)/C=C\C(=O)NC=O)C(=O)NSC
InChIInChI=1S/C13H23N3O6S/c1-16(6-5-11(18)14-9-17)12(8-21-3)22-10(7-20-2)13(19)15-23-4/h5-6,9-10,12H,7-8H2,1-4H3,(H,15,19)(H,14,17,18)/b6-5-
InChIKeyPKFDGHFAVHHORG-WAYWQWQTSA-N
XLogP-0.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide?
The IUPAC name of 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide (CID 167508857) is 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide.
What is the SMILES notation for 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide?
The canonical SMILES for 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide is COCC(OC(COC)N(C)/C=C\C(=O)NC=O)C(=O)NSC.
What is the InChIKey of 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide?
The InChIKey is PKFDGHFAVHHORG-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-16(6-5-11(18)14-9-17)12(8-21-3)22-10(7-20-2)13(19)15-23-4/h5-6,9-10,12H,7-8H2,1-4H3,(H,15,19)(H,14,17,18)/b6-5-.
What are the key properties of 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide?
2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide has a molecular weight of 349.41 g/mol, XLogP of -0.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide is sourced from PubChem (CID 167508857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).