[(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate

C13H16N2O3S — CID 165408041

IUPAC[(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OC/N=C(/C=C\N)\C=C\c1cccs1
InChIInChI=1S/C13H16N2O3S/c1-10(16)13(17)18-9-15-11(6-7-14)4-5-12-3-2-8-19-12/h2-8,10,16H,9,14H2,1H3/b5-4+,7-6-,15-11+
InChIKeyAKUZYKXNUDOTNV-INKOMEAISA-N
MW280.35 g/mol
LogP1.56
Rot. Bonds6

About [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate

[(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate (PubChem CID 165408041) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate.

Molecular Properties

Compound Name[(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate
PubChem CID165408041
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name[(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OC/N=C(/C=C\N)\C=C\c1cccs1
InChIInChI=1S/C13H16N2O3S/c1-10(16)13(17)18-9-15-11(6-7-14)4-5-12-3-2-8-19-12/h2-8,10,16H,9,14H2,1H3/b5-4+,7-6-,15-11+
InChIKeyAKUZYKXNUDOTNV-INKOMEAISA-N
XLogP1.56
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate with MolForge

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Related Compounds

(1Z,3E,4E)-3-(methoxymethylimino)-5-thiophen-2-ylpenta-1,4-dien-1-amine
CID 165408000
[N-propan-2-yl-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]urea
CID 13209251
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858
2-ethoxyethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78788566
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
CID 59090948
CID 59090948
2-methylsulfanylethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78790183
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate?
The IUPAC name of [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate (CID 165408041) is [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate.
What is the SMILES notation for [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate?
The canonical SMILES for [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate is CC(O)C(=O)OC/N=C(/C=C\N)\C=C\c1cccs1.
What is the InChIKey of [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate?
The InChIKey is AKUZYKXNUDOTNV-INKOMEAISA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10(16)13(17)18-9-15-11(6-7-14)4-5-12-3-2-8-19-12/h2-8,10,16H,9,14H2,1H3/b5-4+,7-6-,15-11+.
What are the key properties of [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate?
[(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate has a molecular weight of 280.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1Z,4E)-1-amino-5-thiophen-2-ylpenta-1,4-dien-3-ylidene]amino]methyl 2-hydroxypropanoate is sourced from PubChem (CID 165408041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).