methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H17F2N3O4S2 — CID 2403813

IUPACmethyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)Nc3ccccc3OC(F)F)c2c1C
InChIInChI=1S/C19H17F2N3O4S2/c1-9-14-16(22-10(2)23-17(14)30-15(9)18(26)27-3)29-8-13(25)24-11-6-4-5-7-12(11)28-19(20)21/h4-7,19H,8H2,1-3H3,(H,24,25)
InChIKeyDVDSKFRLYGMXAV-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.43
Rot. Bonds7

About methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2403813) has the molecular formula C19H17F2N3O4S2 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2403813
Molecular FormulaC19H17F2N3O4S2
Molecular Weight453.49 g/mol
Exact Mass453.06
IUPAC Namemethyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)Nc3ccccc3OC(F)F)c2c1C
InChIInChI=1S/C19H17F2N3O4S2/c1-9-14-16(22-10(2)23-17(14)30-15(9)18(26)27-3)29-8-13(25)24-11-6-4-5-7-12(11)28-19(20)21/h4-7,19H,8H2,1-3H3,(H,24,25)
InChIKeyDVDSKFRLYGMXAV-UHFFFAOYSA-N
XLogP4.43
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440700
methyl 4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2426721
N-(2-fluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1076016
N-[4-(difluoromethoxy)phenyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362656
N-(2-iodophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41213688
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1440726
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2603803
methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2475625
N-[2-(difluoromethoxy)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2995782
methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1440729
2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3863605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2403813) is methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(SCC(=O)Nc3ccccc3OC(F)F)c2c1C.
What is the InChIKey of methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DVDSKFRLYGMXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S2/c1-9-14-16(22-10(2)23-17(14)30-15(9)18(26)27-3)29-8-13(25)24-11-6-4-5-7-12(11)28-19(20)21/h4-7,19H,8H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2403813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).