N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C22H21N3O3S2 — CID 6488777

IUPACN-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(C)c3C)nc2s1
InChIInChI=1S/C22H21N3O3S2/c1-13-6-4-8-18(15(13)3)23-19(26)12-29-22-24-20-17(10-14(2)30-20)21(27)25(22)11-16-7-5-9-28-16/h4-10H,11-12H2,1-3H3,(H,23,26)
InChIKeyNTXSXBPCBXRDJV-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.76
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 6488777) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID6488777
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC NameN-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(C)c3C)nc2s1
InChIInChI=1S/C22H21N3O3S2/c1-13-6-4-8-18(15(13)3)23-19(26)12-29-22-24-20-17(10-14(2)30-20)21(27)25(22)11-16-7-5-9-28-16/h4-10H,11-12H2,1-3H3,(H,23,26)
InChIKeyNTXSXBPCBXRDJV-UHFFFAOYSA-N
XLogP4.76
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488765
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 6488760
3-(furan-2-ylmethyl)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 135996184
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1162834
2-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488794
N-(2,3-dimethylphenyl)-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7596536
N-(3,4-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1143671
2-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41300624
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
N-(2-fluorophenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3825058
N-(5-chloro-2-methylphenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18590974
6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 6488789

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 6488777) is N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(C)c3C)nc2s1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is NTXSXBPCBXRDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-13-6-4-8-18(15(13)3)23-19(26)12-29-22-24-20-17(10-14(2)30-20)21(27)25(22)11-16-7-5-9-28-16/h4-10H,11-12H2,1-3H3,(H,23,26).
What are the key properties of N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 439.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6488777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).