3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C18H16N4OS3 — CID 78764102

IUPAC3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1Nc1nc(CSc2nc3sccc3c(=O)n2C)cs1
InChIInChI=1S/C18H16N4OS3/c1-11-5-3-4-6-14(11)20-17-19-12(9-25-17)10-26-18-21-15-13(7-8-24-15)16(23)22(18)2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyLABYENIMWDGTLU-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.80
Rot. Bonds5

About 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 78764102) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID78764102
Molecular FormulaC18H16N4OS3
Molecular Weight400.55 g/mol
Exact Mass400.05
IUPAC Name3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1Nc1nc(CSc2nc3sccc3c(=O)n2C)cs1
InChIInChI=1S/C18H16N4OS3/c1-11-5-3-4-6-14(11)20-17-19-12(9-25-17)10-26-18-21-15-13(7-8-24-15)16(23)22(18)2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyLABYENIMWDGTLU-UHFFFAOYSA-N
XLogP4.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112785254
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31273719
3-methyl-2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 48551249
3-methyl-2-[(3-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 47096214
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31279273
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112784891
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
3-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46644933
4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 37141715

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 78764102) is 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1Nc1nc(CSc2nc3sccc3c(=O)n2C)cs1.
What is the InChIKey of 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LABYENIMWDGTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS3/c1-11-5-3-4-6-14(11)20-17-19-12(9-25-17)10-26-18-21-15-13(7-8-24-15)16(23)22(18)2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 400.55 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78764102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).