ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C26H25N3O4S2 — CID 126479156

IUPACethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C26H25N3O4S2/c1-3-33-25(32)22-17(2)21-23(35-22)28-26(29(24(21)31)15-19-12-8-5-9-13-19)34-16-20(30)27-14-18-10-6-4-7-11-18/h4-13H,3,14-16H2,1-2H3,(H,27,30)
InChIKeyQSWQYFDQLOAIGX-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.40
Rot. Bonds9

About ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 126479156) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID126479156
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Nameethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C26H25N3O4S2/c1-3-33-25(32)22-17(2)21-23(35-22)28-26(29(24(21)31)15-19-12-8-5-9-13-19)34-16-20(30)27-14-18-10-6-4-7-11-18/h4-13H,3,14-16H2,1-2H3,(H,27,30)
InChIKeyQSWQYFDQLOAIGX-UHFFFAOYSA-N
XLogP4.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4640736
ethyl 3-[(3-chlorophenyl)methyl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195092
ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4176070
ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195098
ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4172834
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
ethyl 5-methyl-3-[(4-methylphenyl)methyl]-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4610857
ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4049778
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5049043
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2586603

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 126479156) is ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QSWQYFDQLOAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-3-33-25(32)22-17(2)21-23(35-22)28-26(29(24(21)31)15-19-12-8-5-9-13-19)34-16-20(30)27-14-18-10-6-4-7-11-18/h4-13H,3,14-16H2,1-2H3,(H,27,30).
What are the key properties of ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 126479156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).