methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate

C15H18N2O4S — CID 146076860

IUPACmethyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C15H18N2O4S/c1-11-3-4-12(22-11)15(20)17-9-7-16(8-10-17)13(18)5-6-14(19)21-2/h3-6H,7-10H2,1-2H3/b6-5+
InChIKeyGAWJDGULKXBDAB-AATRIKPKSA-N
MW322.39 g/mol
LogP1.07
Rot. Bonds3

About methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate

methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 146076860) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate
PubChem CID146076860
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namemethyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C15H18N2O4S/c1-11-3-4-12(22-11)15(20)17-9-7-16(8-10-17)13(18)5-6-14(19)21-2/h3-6H,7-10H2,1-2H3/b6-5+
InChIKeyGAWJDGULKXBDAB-AATRIKPKSA-N
XLogP1.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851905
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
[4-(methylamino)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 119561429
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 31559920
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one
CID 176557496
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120847972
(4-ethylsulfonylpiperidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 99798313

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate (CID 146076860) is methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCN(C(=O)c2ccc(C)s2)CC1.
What is the InChIKey of methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is GAWJDGULKXBDAB-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-11-3-4-12(22-11)15(20)17-9-7-16(8-10-17)13(18)5-6-14(19)21-2/h3-6H,7-10H2,1-2H3/b6-5+.
What are the key properties of methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate?
methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 322.39 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 146076860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).