4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide

C22H19N3O3S — CID 6619097

IUPAC4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide
SMILESCCc1cccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)c1
InChIInChI=1S/C22H19N3O3S/c1-2-14-4-3-5-17(12-14)23-20(26)16-8-6-15(7-9-16)13-25-21(27)19-18(10-11-29-19)24-22(25)28/h3-12H,2,13H2,1H3,(H,23,26)(H,24,28)
InChIKeyQRJDWTDZHJTIFG-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.61
Rot. Bonds5

About 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide

4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide (PubChem CID 6619097) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide
PubChem CID6619097
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide
SMILESCCc1cccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)c1
InChIInChI=1S/C22H19N3O3S/c1-2-14-4-3-5-17(12-14)23-20(26)16-8-6-15(7-9-16)13-25-21(27)19-18(10-11-29-19)24-22(25)28/h3-12H,2,13H2,1H3,(H,23,26)(H,24,28)
InChIKeyQRJDWTDZHJTIFG-UHFFFAOYSA-N
XLogP3.61
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide with MolForge

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Related Compounds

3-Hydroxy-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 11514445
Fen1-IN-5
CID 11611180
Fen1-IN-2
CID 11654052
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294
3-(3-Methoxy-propyl)-1-(2-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486348
3-(3-Methoxy-propyl)-1-(3-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486354
3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
N-[3-(diethylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 9266297
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 724147
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 1396185
6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004607

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide?
The IUPAC name of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide (CID 6619097) is 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide.
What is the SMILES notation for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide?
The canonical SMILES for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide is CCc1cccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)c1.
What is the InChIKey of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide?
The InChIKey is QRJDWTDZHJTIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-14-4-3-5-17(12-14)23-20(26)16-8-6-15(7-9-16)13-25-21(27)19-18(10-11-29-19)24-22(25)28/h3-12H,2,13H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide?
4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide is sourced from PubChem (CID 6619097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).