2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide

C18H26BrN3O3S — CID 141463430

IUPAC2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide
SMILESCCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)c(Br)sc21
InChIInChI=1S/C18H26BrN3O3S/c1-6-7-8-9-21-16-13(11(2)14(19)26-16)15(24)22(17(21)25)10-12(23)20-18(3,4)5/h6-10H2,1-5H3,(H,20,23)
InChIKeyBUFAFPZVEUPFMG-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.40
Rot. Bonds6

About 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide

2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide (PubChem CID 141463430) has the molecular formula C18H26BrN3O3S and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide
PubChem CID141463430
Molecular FormulaC18H26BrN3O3S
Molecular Weight444.40 g/mol
Exact Mass443.09
IUPAC Name2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide
SMILESCCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)c(Br)sc21
InChIInChI=1S/C18H26BrN3O3S/c1-6-7-8-9-21-16-13(11(2)14(19)26-16)15(24)22(17(21)25)10-12(23)20-18(3,4)5/h6-10H2,1-5H3,(H,20,23)
InChIKeyBUFAFPZVEUPFMG-UHFFFAOYSA-N
XLogP3.40
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(5,6-dimethyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 141463465
2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 10668812
6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 131737210
2-(1-butyl-6-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 141463416
tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134385443
CID 159884033
CID 159884033
tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016351
N-butyl-2-(7-methyl-2,4-dioxo-1-pentylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 141463438
tert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
CID 122574919
N-tert-butyl-2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 26841343
3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305507
1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea
CID 134385030

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide?
The IUPAC name of 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide (CID 141463430) is 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide.
What is the SMILES notation for 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide?
The canonical SMILES for 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide is CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)c(Br)sc21.
What is the InChIKey of 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide?
The InChIKey is BUFAFPZVEUPFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O3S/c1-6-7-8-9-21-16-13(11(2)14(19)26-16)15(24)22(17(21)25)10-12(23)20-18(3,4)5/h6-10H2,1-5H3,(H,20,23).
What are the key properties of 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide?
2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide has a molecular weight of 444.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide is sourced from PubChem (CID 141463430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).