N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

C21H20N4O3S — CID 55487661

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)C1Cc2ccccc2S1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O3S/c1-24(20(27)16-11-14-9-5-6-10-15(14)29-16)17-18(22)25(21(28)23-19(17)26)12-13-7-3-2-4-8-13/h2-10,16H,11-12,22H2,1H3,(H,23,26,28)
InChIKeyCECYEKLRHGDIIT-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.85
Rot. Bonds4

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 55487661) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID55487661
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)C1Cc2ccccc2S1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O3S/c1-24(20(27)16-11-14-9-5-6-10-15(14)29-16)17-18(22)25(21(28)23-19(17)26)12-13-7-3-2-4-8-13/h2-10,16H,11-12,22H2,1H3,(H,23,26,28)
InChIKeyCECYEKLRHGDIIT-UHFFFAOYSA-N
XLogP1.85
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-methylthiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 55487661) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide is CN(C(=O)C1Cc2ccccc2S1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is CECYEKLRHGDIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-24(20(27)16-11-14-9-5-6-10-15(14)29-16)17-18(22)25(21(28)23-19(17)26)12-13-7-3-2-4-8-13/h2-10,16H,11-12,22H2,1H3,(H,23,26,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55487661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).