N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C22H19N3O2S2 — CID 42794291

IUPACN-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)NCc2ccccc2)nc2sccc2c1=O
InChIInChI=1S/C22H19N3O2S2/c1-15-7-5-6-10-18(15)25-21(27)17-11-12-28-20(17)24-22(25)29-14-19(26)23-13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyWHGMKEARTXLYAN-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.16
Rot. Bonds6

About N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 42794291) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID42794291
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)NCc2ccccc2)nc2sccc2c1=O
InChIInChI=1S/C22H19N3O2S2/c1-15-7-5-6-10-18(15)25-21(27)17-11-12-28-20(17)24-22(25)29-14-19(26)23-13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyWHGMKEARTXLYAN-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-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926291
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 4267900
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 16538297
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50926415
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42794293
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42794288

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 42794291) is N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)NCc2ccccc2)nc2sccc2c1=O.
What is the InChIKey of N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is WHGMKEARTXLYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-15-7-5-6-10-18(15)25-21(27)17-11-12-28-20(17)24-22(25)29-14-19(26)23-13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,23,26).
What are the key properties of N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-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-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42794291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).