ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate

C23H20N2O3S2 — CID 21239947

IUPACethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C23H20N2O3S2/c1-3-28-22(27)19-15(2)18-20(30-19)24-23(29-14-16-10-6-4-7-11-16)25(21(18)26)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3
InChIKeyMZHIWNFVYRTVCE-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.22
Rot. Bonds6

About ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21239947) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21239947
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Nameethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C23H20N2O3S2/c1-3-28-22(27)19-15(2)18-20(30-19)24-23(29-14-16-10-6-4-7-11-16)25(21(18)26)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3
InChIKeyMZHIWNFVYRTVCE-UHFFFAOYSA-N
XLogP5.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 1049903
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195098
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
ethyl 5-methyl-3-[(4-methylphenyl)methyl]-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4610857
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126115821
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4640736
ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4608179
ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3541258
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5212759
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21239947) is ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3ccccc3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MZHIWNFVYRTVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-3-28-22(27)19-15(2)18-20(30-19)24-23(29-14-16-10-6-4-7-11-16)25(21(18)26)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21239947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).