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

C24H25N5O5S2 — CID 6619845

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C24H25N5O5S2/c1-28-21-19(23(31)29(2)24(28)32)22(27-20(26-21)17-6-5-11-35-17)36-13-18(30)25-10-9-14-7-8-15(33-3)16(12-14)34-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,30)
InChIKeyQGPQVDHJZNSZSM-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.22
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 6619845) has the molecular formula C24H25N5O5S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID6619845
Molecular FormulaC24H25N5O5S2
Molecular Weight527.63 g/mol
Exact Mass527.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C24H25N5O5S2/c1-28-21-19(23(31)29(2)24(28)32)22(27-20(26-21)17-6-5-11-35-17)36-13-18(30)25-10-9-14-7-8-15(33-3)16(12-14)34-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,30)
InChIKeyQGPQVDHJZNSZSM-UHFFFAOYSA-N
XLogP2.22
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3630646
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 15995415
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16800738
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4192362
ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate
CID 40864187
N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864047
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 18561706
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998251
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336362
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814217

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 6619845) is N-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is QGPQVDHJZNSZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S2/c1-28-21-19(23(31)29(2)24(28)32)22(27-20(26-21)17-6-5-11-35-17)36-13-18(30)25-10-9-14-7-8-15(33-3)16(12-14)34-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 527.63 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 6619845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).