3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid

C14H19NO3S — CID 76950028

IUPAC3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCN(C(=O)C=Cc1sccc1C)C(C)CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-15(11(3)9-14(17)18)13(16)6-5-12-10(2)7-8-19-12/h5-8,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyFAJZARQQVYVQQE-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.78
Rot. Bonds6

About 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid

3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 76950028) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID76950028
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCN(C(=O)C=Cc1sccc1C)C(C)CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-15(11(3)9-14(17)18)13(16)6-5-12-10(2)7-8-19-12/h5-8,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyFAJZARQQVYVQQE-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60635971
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022184
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
CID 76950051
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 61233787
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169
3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950062
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 77045676
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104981086

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid (CID 76950028) is 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid is CCN(C(=O)C=Cc1sccc1C)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is FAJZARQQVYVQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-15(11(3)9-14(17)18)13(16)6-5-12-10(2)7-8-19-12/h5-8,11H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 76950028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).