3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C18H16N4O2S2 — CID 31634836

IUPAC3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2sccc2c1=O
InChIInChI=1S/C18H16N4O2S2/c1-21-17(24)13-8-10-25-16(13)19-18(21)26-11-15(23)22-9-7-14(20-22)12-5-3-2-4-6-12/h2-6,8,10H,7,9,11H2,1H3
InChIKeyASVHXIGBWUFMSZ-UHFFFAOYSA-N
MW384.49 g/mol
LogP2.72
Rot. Bonds4

About 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 31634836) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID31634836
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2sccc2c1=O
InChIInChI=1S/C18H16N4O2S2/c1-21-17(24)13-8-10-25-16(13)19-18(21)26-11-15(23)22-9-7-14(20-22)12-5-3-2-4-6-12/h2-6,8,10H,7,9,11H2,1H3
InChIKeyASVHXIGBWUFMSZ-UHFFFAOYSA-N
XLogP2.72
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 33075550
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889534
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 34646425
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 31188837
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 46690854
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
2-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43023660
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 17451432
3-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 35790610

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 31634836) is 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2sccc2c1=O.
What is the InChIKey of 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ASVHXIGBWUFMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-21-17(24)13-8-10-25-16(13)19-18(21)26-11-15(23)22-9-7-14(20-22)12-5-3-2-4-6-12/h2-6,8,10H,7,9,11H2,1H3.
What are the key properties of 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31634836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).