N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C21H24ClFN4O3S — CID 26211510

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H24ClFN4O3S/c1-4-5-8-26(16-18(24)27(10-11(2)3)21(30)25-19(16)28)20(29)17-15(22)13-7-6-12(23)9-14(13)31-17/h6-7,9,11H,4-5,8,10,24H2,1-3H3,(H,25,28,30)
InChIKeyPHWBRYFKGIOBBM-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.23
Rot. Bonds7

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 26211510) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID26211510
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H24ClFN4O3S/c1-4-5-8-26(16-18(24)27(10-11(2)3)21(30)25-19(16)28)20(29)17-15(22)13-7-6-12(23)9-14(13)31-17/h6-7,9,11H,4-5,8,10,24H2,1-3H3,(H,25,28,30)
InChIKeyPHWBRYFKGIOBBM-UHFFFAOYSA-N
XLogP4.23
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 26183816
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 24687196
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,4-difluorophenoxy)acetamide
CID 30853202
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 55340602
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-ethoxybenzamide
CID 26211467
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylnaphthalene-2-carboxamide
CID 26211447
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55754521
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 25162085
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 55874513
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide
CID 4793250

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 26211510) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is CCCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is PHWBRYFKGIOBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-4-5-8-26(16-18(24)27(10-11(2)3)21(30)25-19(16)28)20(29)17-15(22)13-7-6-12(23)9-14(13)31-17/h6-7,9,11H,4-5,8,10,24H2,1-3H3,(H,25,28,30).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 26211510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).