(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide

C15H16ClN3O3S — CID 51295124

IUPAC(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H16ClN3O3S/c1-17(9-11-5-6-12(16)23-11)13(20)7-4-10-8-18(2)15(22)19(3)14(10)21/h4-8H,9H2,1-3H3/b7-4+
InChIKeyHUIBZMMGECCLAJ-QPJJXVBHSA-N
MW353.83 g/mol
LogP1.47
Rot. Bonds4

About (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide

(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide (PubChem CID 51295124) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
PubChem CID51295124
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H16ClN3O3S/c1-17(9-11-5-6-12(16)23-11)13(20)7-4-10-8-18(2)15(22)19(3)14(10)21/h4-8H,9H2,1-3H3/b7-4+
InChIKeyHUIBZMMGECCLAJ-QPJJXVBHSA-N
XLogP1.47
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 33164176
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9107617
(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 38228657
(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 9107544
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide
CID 37245607
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide
CID 46538357
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide
CID 116654598
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9087906
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide (CID 51295124) is (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide is CN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
The InChIKey is HUIBZMMGECCLAJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-17(9-11-5-6-12(16)23-11)13(20)7-4-10-8-18(2)15(22)19(3)14(10)21/h4-8H,9H2,1-3H3/b7-4+.
What are the key properties of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide has a molecular weight of 353.83 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 51295124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).