N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C21H19N5O3S2 — CID 15995415

IUPACN-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NCc3ccccc3)nc(-c3cccs3)nc2n(C)c1=O
InChIInChI=1S/C21H19N5O3S2/c1-25-18-16(20(28)26(2)21(25)29)19(24-17(23-18)14-9-6-10-30-14)31-12-15(27)22-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,22,27)
InChIKeyDYIYDJVLWLPLKP-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.16
Rot. Bonds6

About N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 15995415) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID15995415
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)NCc3ccccc3)nc(-c3cccs3)nc2n(C)c1=O
InChIInChI=1S/C21H19N5O3S2/c1-25-18-16(20(28)26(2)21(25)29)19(24-17(23-18)14-9-6-10-30-14)31-12-15(27)22-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,22,27)
InChIKeyDYIYDJVLWLPLKP-UHFFFAOYSA-N
XLogP2.16
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 15995415) is N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)NCc3ccccc3)nc(-c3cccs3)nc2n(C)c1=O.
What is the InChIKey of N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is DYIYDJVLWLPLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-25-18-16(20(28)26(2)21(25)29)19(24-17(23-18)14-9-6-10-30-14)31-12-15(27)22-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,22,27).
What are the key properties of N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 453.55 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 15995415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).