3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C21H19N3O4S — CID 90933176

IUPAC3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccccc4)c(=O)n(C)c3s2)o1
InChIInChI=1S/C21H19N3O4S/c1-13-8-9-15(28-13)11-22-18(25)17-10-16-19(26)24(12-14-6-4-3-5-7-14)21(27)23(2)20(16)29-17/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyCAWYLJHNQKHIJU-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.64
Rot. Bonds5

About 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 90933176) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID90933176
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccccc4)c(=O)n(C)c3s2)o1
InChIInChI=1S/C21H19N3O4S/c1-13-8-9-15(28-13)11-22-18(25)17-10-16-19(26)24(12-14-6-4-3-5-7-14)21(27)23(2)20(16)29-17/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyCAWYLJHNQKHIJU-UHFFFAOYSA-N
XLogP2.64
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-1-methyl-N-(2-morpholin-4-ylethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 91051978
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 46357271
3-[[4-[hydroxy(methoxy)methyl]-3-methylphenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 142161553
3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91560141
2-(4-benzyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 53030670
3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 59034454
3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 59034525
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 53135627
5-benzyl-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide
CID 53134833
methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
CID 59034422
4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 142161539
3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 142161514

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 90933176) is 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccccc4)c(=O)n(C)c3s2)o1.
What is the InChIKey of 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CAWYLJHNQKHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-8-9-15(28-13)11-22-18(25)17-10-16-19(26)24(12-14-6-4-3-5-7-14)21(27)23(2)20(16)29-17/h3-10H,11-12H2,1-2H3,(H,22,25).
What are the key properties of 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 90933176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).