(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

C15H20N2O3S — CID 79999789

IUPAC(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCCN(C)C2CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-9-13(21-12(10)5-6-14(18)19)15(20)16-7-8-17(2)11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,16,20)(H,18,19)/b6-5+
InChIKeyPXJPIKQLPLBMLF-AATRIKPKSA-N
MW308.40 g/mol
LogP1.98
Rot. Bonds7

About (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79999789) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79999789
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCCN(C)C2CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-9-13(21-12(10)5-6-14(18)19)15(20)16-7-8-17(2)11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,16,20)(H,18,19)/b6-5+
InChIKeyPXJPIKQLPLBMLF-AATRIKPKSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.98
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-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999590
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997164
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429053
(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 80000000
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996314
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 62977734
(E)-3-[3-methyl-5-[(1-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 82873784

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79999789) is (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)NCCN(C)C2CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is PXJPIKQLPLBMLF-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-9-13(21-12(10)5-6-14(18)19)15(20)16-7-8-17(2)11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,16,20)(H,18,19)/b6-5+.
What are the key properties of (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79999789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).