(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide

C20H20N4O3S — CID 8801167

IUPAC(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3S/c1-2-23(16(25)11-10-15-9-6-12-28-15)17-18(21)24(20(27)22-19(17)26)13-14-7-4-3-5-8-14/h3-12H,2,13,21H2,1H3,(H,22,26,27)/b11-10+
InChIKeyRBJROZDHOPWDTA-ZHACJKMWSA-N
MW396.47 g/mol
LogP2.29
Rot. Bonds6

About (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide

(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 8801167) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide
PubChem CID8801167
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3S/c1-2-23(16(25)11-10-15-9-6-12-28-15)17-18(21)24(20(27)22-19(17)26)13-14-7-4-3-5-8-14/h3-12H,2,13,21H2,1H3,(H,22,26,27)/b11-10+
InChIKeyRBJROZDHOPWDTA-ZHACJKMWSA-N
XLogP2.29
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
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-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 26176034
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-propylthiourea
CID 9093587
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673417
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2124166
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-naphthalen-1-ylacetamide
CID 26175947
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenoxybenzamide
CID 26175958
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
CID 4816311
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-methoxyphenyl)acetamide
CID 8801145
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2,4-dimethylbenzamide
CID 26176038
2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 29166370

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide (CID 8801167) is (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide is CCN(C(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is RBJROZDHOPWDTA-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-23(16(25)11-10-15-9-6-12-28-15)17-18(21)24(20(27)22-19(17)26)13-14-7-4-3-5-8-14/h3-12H,2,13,21H2,1H3,(H,22,26,27)/b11-10+.
What are the key properties of (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 396.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 8801167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).