N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C22H19N3O2S2 — CID 33329910

IUPACN-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-15-7-9-16(10-8-15)13-23-19(26)14-29-22-24-18-11-12-28-20(18)21(27)25(22)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyKZNYEBXXAMBDKT-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.16
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 33329910) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID33329910
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-15-7-9-16(10-8-15)13-23-19(26)14-29-22-24-18-11-12-28-20(18)21(27)25(22)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyKZNYEBXXAMBDKT-UHFFFAOYSA-N
XLogP4.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926291
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50926415
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825269
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46923743
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
N-(3-methylbutan-2-yl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 17411558
N-(2-ethylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 4118442
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805
2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 20917907
2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 33329164
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328978

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 33329910) is N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is KZNYEBXXAMBDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-15-7-9-16(10-8-15)13-23-19(26)14-29-22-24-18-11-12-28-20(18)21(27)25(22)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,23,26).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 421.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 33329910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).