ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C24H27N5O4S2 — CID 2089442

IUPACethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCn1c(SCc2nc3sc(C(=O)OCC)c(C)c3c(=O)[nH]2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C24H27N5O4S2/c1-5-7-12-29-20(15-8-10-16(32-4)11-9-15)27-28-24(29)34-13-17-25-21(30)18-14(3)19(23(31)33-6-2)35-22(18)26-17/h8-11H,5-7,12-13H2,1-4H3,(H,25,26,30)
InChIKeyXMTBGWSFNZJMRD-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.83
Rot. Bonds10

About ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2089442) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2089442
Molecular FormulaC24H27N5O4S2
Molecular Weight513.65 g/mol
Exact Mass513.15
IUPAC Nameethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCn1c(SCc2nc3sc(C(=O)OCC)c(C)c3c(=O)[nH]2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C24H27N5O4S2/c1-5-7-12-29-20(15-8-10-16(32-4)11-9-15)27-28-24(29)34-13-17-25-21(30)18-14(3)19(23(31)33-6-2)35-22(18)26-17/h8-11H,5-7,12-13H2,1-4H3,(H,25,26,30)
InChIKeyXMTBGWSFNZJMRD-UHFFFAOYSA-N
XLogP4.83
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4042702
2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2568258
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 5124608
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
ethyl 5-methyl-2-[(4-methylpyridin-1-ium-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8827175
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 84601941
methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999964
7-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3883237
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2089442) is ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCCCn1c(SCc2nc3sc(C(=O)OCC)c(C)c3c(=O)[nH]2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XMTBGWSFNZJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-5-7-12-29-20(15-8-10-16(32-4)11-9-15)27-28-24(29)34-13-17-25-21(30)18-14(3)19(23(31)33-6-2)35-22(18)26-17/h8-11H,5-7,12-13H2,1-4H3,(H,25,26,30).
What are the key properties of ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 513.65 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2089442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).