N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C27H29N3O2S2 — CID 126123904

IUPACN-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C
InChIInChI=1S/C27H29N3O2S2/c1-4-9-22-18(3)24-25(34-22)29-27(30(26(24)32)21-14-12-19(5-2)13-15-21)33-17-23(31)28-16-20-10-7-6-8-11-20/h6-8,10-15H,4-5,9,16-17H2,1-3H3,(H,28,31)
InChIKeyPIEKCOWVOWBWNO-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.68
Rot. Bonds9

About N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 126123904) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID126123904
Molecular FormulaC27H29N3O2S2
Molecular Weight491.68 g/mol
Exact Mass491.17
IUPAC NameN-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C
InChIInChI=1S/C27H29N3O2S2/c1-4-9-22-18(3)24-25(34-22)29-27(30(26(24)32)21-14-12-19(5-2)13-15-21)33-17-23(31)28-16-20-10-7-6-8-11-20/h6-8,10-15H,4-5,9,16-17H2,1-3H3,(H,28,31)
InChIKeyPIEKCOWVOWBWNO-UHFFFAOYSA-N
XLogP5.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126122463
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126118444
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
N-(3-chloro-4-fluorophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126126157
ethyl 2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 1049903
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 126123904) is N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCCc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(CC)cc3)c(=O)c2c1C.
What is the InChIKey of N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is PIEKCOWVOWBWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-4-9-22-18(3)24-25(34-22)29-27(30(26(24)32)21-14-12-19(5-2)13-15-21)33-17-23(31)28-16-20-10-7-6-8-11-20/h6-8,10-15H,4-5,9,16-17H2,1-3H3,(H,28,31).
What are the key properties of N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 491.68 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126123904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).