butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate

C13H15ClN2O3S — CID 130279840

IUPACbutyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C/C(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-3-4-7-19-11(18)6-5-10(17)9-8-15-13(20-2)16-12(9)14/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyXSGWJFSFQLKXHN-AATRIKPKSA-N
MW314.79 g/mol
LogP2.93
Rot. Bonds7

About butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate

butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate (PubChem CID 130279840) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namebutyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate
PubChem CID130279840
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Namebutyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C/C(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-3-4-7-19-11(18)6-5-10(17)9-8-15-13(20-2)16-12(9)14/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyXSGWJFSFQLKXHN-AATRIKPKSA-N
XLogP2.93
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
CID 164933954
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
CID 91709936
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 176918998
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640

Frequently Asked Questions

What is the IUPAC name of butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate?
The IUPAC name of butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate (CID 130279840) is butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate.
What is the SMILES notation for butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate?
The canonical SMILES for butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate is CCCCOC(=O)/C=C/C(=O)c1cnc(SC)nc1Cl.
What is the InChIKey of butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate?
The InChIKey is XSGWJFSFQLKXHN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-3-4-7-19-11(18)6-5-10(17)9-8-15-13(20-2)16-12(9)14/h5-6,8H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate?
butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate has a molecular weight of 314.79 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 130279840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).