N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide

C22H20N4O3S — CID 10202306

IUPACN-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide
SMILESCCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2sccc21
InChIInChI=1S/C22H20N4O3S/c1-2-25-18-11-12-30-19(18)21(28)26(22(25)29)13-14-7-9-15(10-8-14)20(27)24-17-6-4-3-5-16(17)23/h3-12H,2,13,23H2,1H3,(H,24,27)
InChIKeyJYNOJOKYKJNDRW-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.13
Rot. Bonds5

About N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide

N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide (PubChem CID 10202306) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide
PubChem CID10202306
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide
SMILESCCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2sccc21
InChIInChI=1S/C22H20N4O3S/c1-2-25-18-11-12-30-19(18)21(28)26(22(25)29)13-14-7-9-15(10-8-14)20(27)24-17-6-4-3-5-16(17)23/h3-12H,2,13,23H2,1H3,(H,24,27)
InChIKeyJYNOJOKYKJNDRW-UHFFFAOYSA-N
XLogP3.13
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide (CID 10202306) is N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide is CCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2sccc21.
What is the InChIKey of N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
The InChIKey is JYNOJOKYKJNDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-25-18-11-12-30-19(18)21(28)26(22(25)29)13-14-7-9-15(10-8-14)20(27)24-17-6-4-3-5-16(17)23/h3-12H,2,13,23H2,1H3,(H,24,27).
What are the key properties of N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide has a molecular weight of 420.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-3-yl)methyl]benzamide is sourced from PubChem (CID 10202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).