N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane

C14H21N3O3S — CID 162522063

IUPACN-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane
SMILESCCC(=O)Nc1cc(C(/C=C\N)=C/N)sc1C=O.COC
InChIInChI=1S/C12H15N3O2S.C2H6O/c1-2-12(17)15-9-5-10(18-11(9)7-16)8(6-14)3-4-13;1-3-2/h3-7H,2,13-14H2,1H3,(H,15,17);1-2H3/b4-3-,8-6+;
InChIKeyGHHOWOUWNAEXPX-FCDMEJJGSA-N
MW311.41 g/mol
LogP1.94
Rot. Bonds5

About N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane

N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane (PubChem CID 162522063) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane.

Molecular Properties

Compound NameN-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane
PubChem CID162522063
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane
SMILESCCC(=O)Nc1cc(C(/C=C\N)=C/N)sc1C=O.COC
InChIInChI=1S/C12H15N3O2S.C2H6O/c1-2-12(17)15-9-5-10(18-11(9)7-16)8(6-14)3-4-13;1-3-2/h3-7H,2,13-14H2,1H3,(H,15,17);1-2H3/b4-3-,8-6+;
InChIKeyGHHOWOUWNAEXPX-FCDMEJJGSA-N
XLogP1.94
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane?
The IUPAC name of N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane (CID 162522063) is N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane.
What is the SMILES notation for N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane?
The canonical SMILES for N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane is CCC(=O)Nc1cc(C(/C=C\N)=C/N)sc1C=O.COC.
What is the InChIKey of N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane?
The InChIKey is GHHOWOUWNAEXPX-FCDMEJJGSA-N. The full InChI is InChI=1S/C12H15N3O2S.C2H6O/c1-2-12(17)15-9-5-10(18-11(9)7-16)8(6-14)3-4-13;1-3-2/h3-7H,2,13-14H2,1H3,(H,15,17);1-2H3/b4-3-,8-6+;.
What are the key properties of N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane?
N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane has a molecular weight of 311.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-formylthiophen-3-yl]propanamide;methoxymethane is sourced from PubChem (CID 162522063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).