(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid

C15H20N2O3S — CID 79999809

IUPAC(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N2CCN(C)C(C)C2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-8-13(21-12(10)4-5-14(18)19)15(20)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyWWPYERHHEPBWLR-SNAWJCMRSA-N
MW308.40 g/mol
LogP1.93
Rot. Bonds3

About (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79999809) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79999809
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N2CCN(C)C(C)C2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-8-13(21-12(10)4-5-14(18)19)15(20)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyWWPYERHHEPBWLR-SNAWJCMRSA-N
XLogP1.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 115561253
(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79998974
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 115966675
5-(3,4-dimethylpiperazine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 114267526
(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 80000000
3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997164
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79987355
(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106217915
(4,5-dimethylthiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900652

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79999809) is (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)N2CCN(C)C(C)C2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is WWPYERHHEPBWLR-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-8-13(21-12(10)4-5-14(18)19)15(20)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79999809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).