ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H22N6O2S2 — CID 55458677

IUPACethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3nnc(C)n3Cc3ccccc3)nc(N)c2c1C
InChIInChI=1S/C21H22N6O2S2/c1-4-29-20(28)17-12(2)16-18(22)23-15(24-19(16)31-17)11-30-21-26-25-13(3)27(21)10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyNBLIBKLAHNBPDF-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.00
Rot. Bonds7

About ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55458677) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55458677
Molecular FormulaC21H22N6O2S2
Molecular Weight454.58 g/mol
Exact Mass454.12
IUPAC Nameethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3nnc(C)n3Cc3ccccc3)nc(N)c2c1C
InChIInChI=1S/C21H22N6O2S2/c1-4-29-20(28)17-12(2)16-18(22)23-15(24-19(16)31-17)11-30-21-26-25-13(3)27(21)10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyNBLIBKLAHNBPDF-UHFFFAOYSA-N
XLogP4.00
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-amino-2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46693834
ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 46658781
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
ethyl 5-methyl-4-(N-methylanilino)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2087895
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
ethyl 4-amino-5-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 46658223
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824
6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593816
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4640736
ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 124732807
ethyl 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7988886
ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 25315502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 55458677) is ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3nnc(C)n3Cc3ccccc3)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NBLIBKLAHNBPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-4-29-20(28)17-12(2)16-18(22)23-15(24-19(16)31-17)11-30-21-26-25-13(3)27(21)10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H2,22,23,24).
What are the key properties of ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55458677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).