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

C20H16N4O3S — CID 10157327

IUPACN-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C20H16N4O3S/c21-14-3-1-2-4-15(14)22-18(25)13-7-5-12(6-8-13)11-24-19(26)17-16(9-10-28-17)23-20(24)27/h1-10H,11,21H2,(H,22,25)(H,23,27)
InChIKeyXAQLBPYOFGXFIX-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.63
Rot. Bonds4

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

N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide (PubChem CID 10157327) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide
PubChem CID10157327
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC NameN-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C20H16N4O3S/c21-14-3-1-2-4-15(14)22-18(25)13-7-5-12(6-8-13)11-24-19(26)17-16(9-10-28-17)23-20(24)27/h1-10H,11,21H2,(H,22,25)(H,23,27)
InChIKeyXAQLBPYOFGXFIX-UHFFFAOYSA-N
XLogP2.63
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide (CID 10157327) is N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
The InChIKey is XAQLBPYOFGXFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c21-14-3-1-2-4-15(14)22-18(25)13-7-5-12(6-8-13)11-24-19(26)17-16(9-10-28-17)23-20(24)27/h1-10H,11,21H2,(H,22,25)(H,23,27).
What are the key properties of N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide?
N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide has a molecular weight of 392.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide is sourced from PubChem (CID 10157327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).