N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

C21H27N5O5S — CID 50841715

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCCOc1cc(CNC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)ccc1OC
InChIInChI=1S/C21H27N5O5S/c1-6-31-15-11-13(7-8-14(15)30-5)12-22-16(27)9-10-32-20-23-17-18(24(20)2)25(3)21(29)26(4)19(17)28/h7-8,11H,6,9-10,12H2,1-5H3,(H,22,27)
InChIKeyMYTZVQRQVOAHKU-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.18
Rot. Bonds9

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (PubChem CID 50841715) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
PubChem CID50841715
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCCOc1cc(CNC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)ccc1OC
InChIInChI=1S/C21H27N5O5S/c1-6-31-15-11-13(7-8-14(15)30-5)12-22-16(27)9-10-32-20-23-17-18(24(20)2)25(3)21(29)26(4)19(17)28/h7-8,11H,6,9-10,12H2,1-5H3,(H,22,27)
InChIKeyMYTZVQRQVOAHKU-UHFFFAOYSA-N
XLogP1.18
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841761
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 86950662
N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287643
N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111925
N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841638
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 50841567
2-(4-aminophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 119781593
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795
2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4006334
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024449
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46364977

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (CID 50841715) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is CCOc1cc(CNC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The InChIKey is MYTZVQRQVOAHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-6-31-15-11-13(7-8-14(15)30-5)12-22-16(27)9-10-32-20-23-17-18(24(20)2)25(3)21(29)26(4)19(17)28/h7-8,11H,6,9-10,12H2,1-5H3,(H,22,27).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide has a molecular weight of 461.54 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is sourced from PubChem (CID 50841715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).