N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H28N4O3S — CID 8933877

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCCN(C(=O)c1cc2c(s1)CCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-3-5-11-23(16-17(21)24(10-4-2)20(27)22-18(16)25)19(26)15-12-13-8-6-7-9-14(13)28-15/h12H,3-11,21H2,1-2H3,(H,22,25,27)
InChIKeyJGKMBUWPKHZGEL-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.92
Rot. Bonds7

About N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 8933877) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID8933877
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCCN(C(=O)c1cc2c(s1)CCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-3-5-11-23(16-17(21)24(10-4-2)20(27)22-18(16)25)19(26)15-12-13-8-6-7-9-14(13)28-15/h12H,3-11,21H2,1-2H3,(H,22,25,27)
InChIKeyJGKMBUWPKHZGEL-UHFFFAOYSA-N
XLogP2.92
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2528678
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide
CID 9441723
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18283444
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 24979006
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 24982707
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 25162054
N-[1-(4-Methyl-piperazine-1-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 5342411
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethylthiophene-2-carboxamide
CID 8933620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propylthiophene-2-carboxamide
CID 8933630
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-ethyl-5-methylthiophene-2-carboxamide
CID 16548934
N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 24816542
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 24819696

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 8933877) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCCCN(C(=O)c1cc2c(s1)CCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JGKMBUWPKHZGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-3-5-11-23(16-17(21)24(10-4-2)20(27)22-18(16)25)19(26)15-12-13-8-6-7-9-14(13)28-15/h12H,3-11,21H2,1-2H3,(H,22,25,27).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 8933877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).