3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid

C14H18N2O4S — CID 77007658

IUPAC3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCNC(=O)CN(CC)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-15-11(17)9-16(4-2)14(20)13-10(7-8-21-13)5-6-12(18)19/h5-8H,3-4,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWKBNMVAWTXQWRH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.44
Rot. Bonds7

About 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007658) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77007658
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCNC(=O)CN(CC)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-15-11(17)9-16(4-2)14(20)13-10(7-8-21-13)5-6-12(18)19/h5-8H,3-4,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWKBNMVAWTXQWRH-UHFFFAOYSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.44
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

3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007768
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-[methyl-(2-methylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018449
3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 76910035
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77007658) is 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid is CCNC(=O)CN(CC)C(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is WKBNMVAWTXQWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-15-11(17)9-16(4-2)14(20)13-10(7-8-21-13)5-6-12(18)19/h5-8H,3-4,9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).