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

C21H24N4O3S — CID 24819696

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H24N4O3S/c1-13(2)11-24(20(27)17-14(3)9-10-29-17)16-18(22)25(21(28)23-19(16)26)12-15-7-5-4-6-8-15/h4-10,13H,11-12,22H2,1-3H3,(H,23,26,28)
InChIKeyPJLRSOAPAWDGSO-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.84
Rot. Bonds6

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 24819696) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID24819696
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H24N4O3S/c1-13(2)11-24(20(27)17-14(3)9-10-29-17)16-18(22)25(21(28)23-19(16)26)12-15-7-5-4-6-8-15/h4-10,13H,11-12,22H2,1-3H3,(H,23,26,28)
InChIKeyPJLRSOAPAWDGSO-UHFFFAOYSA-N
XLogP2.84
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thiophene-2-carboxamide
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CID 1924898
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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide (CID 24819696) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide is Cc1ccsc1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is PJLRSOAPAWDGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(2)11-24(20(27)17-14(3)9-10-29-17)16-18(22)25(21(28)23-19(16)26)12-15-7-5-4-6-8-15/h4-10,13H,11-12,22H2,1-3H3,(H,23,26,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.84, 6 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)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 24819696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).