2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid

C14H20N2O3S — CID 103802863

IUPAC2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CCN(C)C)CC(=O)O)s1
InChIInChI=1S/C14H20N2O3S/c1-11-4-5-12(20-11)6-7-13(17)16(10-14(18)19)9-8-15(2)3/h4-7H,8-10H2,1-3H3,(H,18,19)/b7-6+
InChIKeyDFMAWZQZEHXMQK-VOTSOKGWSA-N
MW296.39 g/mol
LogP1.54
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 103802863) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID103802863
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CCN(C)C)CC(=O)O)s1
InChIInChI=1S/C14H20N2O3S/c1-11-4-5-12(20-11)6-7-13(17)16(10-14(18)19)9-8-15(2)3/h4-7H,8-10H2,1-3H3,(H,18,19)/b7-6+
InChIKeyDFMAWZQZEHXMQK-VOTSOKGWSA-N
XLogP1.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 107434130
2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990464
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 60828573
2-[2-(dimethylamino)ethyl-[(E)-3-phenylprop-2-enoyl]amino]acetic acid
CID 103802756
2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 103802830
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 107483217
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 79384496
(E)-N-(3-hydroxypropyl)-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 54916473
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 55008505
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid (CID 103802863) is 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid is Cc1ccc(/C=C/C(=O)N(CCN(C)C)CC(=O)O)s1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is DFMAWZQZEHXMQK-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11-4-5-12(20-11)6-7-13(17)16(10-14(18)19)9-8-15(2)3/h4-7H,8-10H2,1-3H3,(H,18,19)/b7-6+.
What are the key properties of 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 296.39 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 103802863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).