3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H16N2O3S — CID 54971487

IUPAC3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)CCNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H16N2O3S/c1-14(2)8-7-13-12(17)10-5-3-9(18-10)4-6-11(15)16/h3-6H,7-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHJVYRDSDFQAJIE-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.14
Rot. Bonds6

About 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 54971487) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID54971487
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)CCNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H16N2O3S/c1-14(2)8-7-13-12(17)10-5-3-9(18-10)4-6-11(15)16/h3-6H,7-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHJVYRDSDFQAJIE-UHFFFAOYSA-N
XLogP1.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76927127
(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 113494230
(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106422685
(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 94231067
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971827
(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 80684647
3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79381490
3-[5-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907312
(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231033

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 54971487) is 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CN(C)CCNC(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HJVYRDSDFQAJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(2)8-7-13-12(17)10-5-3-9(18-10)4-6-11(15)16/h3-6H,7-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54971487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).