methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate

C12H15NO3S — CID 47109403

IUPACmethyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C12H15NO3S/c1-9-3-4-10(17-9)5-6-11(14)13-8-7-12(15)16-2/h3-6H,7-8H2,1-2H3,(H,13,14)/b6-5+
InChIKeyPVFRNUIIAWFQAK-AATRIKPKSA-N
MW253.32 g/mol
LogP1.75
Rot. Bonds5

About methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate

methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate (PubChem CID 47109403) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
PubChem CID47109403
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C12H15NO3S/c1-9-3-4-10(17-9)5-6-11(14)13-8-7-12(15)16-2/h3-6H,7-8H2,1-2H3,(H,13,14)/b6-5+
InChIKeyPVFRNUIIAWFQAK-AATRIKPKSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9022616
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
methyl (Z)-4-(5-methylthiophen-2-yl)but-3-enoate
CID 117267850
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496785
(E)-N-(2-hydroxy-2-methylpentyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 113246004
(E)-N-[(2-chlorophenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427455
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103840093

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate (CID 47109403) is methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate is COC(=O)CCNC(=O)/C=C/c1ccc(C)s1.
What is the InChIKey of methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is PVFRNUIIAWFQAK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-3-4-10(17-9)5-6-11(14)13-8-7-12(15)16-2/h3-6H,7-8H2,1-2H3,(H,13,14)/b6-5+.
What are the key properties of methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 253.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 47109403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).