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

C21H24N4O4S — CID 2461811

IUPACmethyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCN(c4ccc(OC)cc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H24N4O4S/c1-13-17-19(26)22-16(23-20(17)30-18(13)21(27)29-3)12-24-8-10-25(11-9-24)14-4-6-15(28-2)7-5-14/h4-7H,8-12H2,1-3H3,(H,22,23,26)
InChIKeySFGMTSSSIMLCOI-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.41
Rot. Bonds5

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

methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2461811) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2461811
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namemethyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCN(c4ccc(OC)cc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H24N4O4S/c1-13-17-19(26)22-16(23-20(17)30-18(13)21(27)29-3)12-24-8-10-25(11-9-24)14-4-6-15(28-2)7-5-14/h4-7H,8-12H2,1-3H3,(H,22,23,26)
InChIKeySFGMTSSSIMLCOI-UHFFFAOYSA-N
XLogP2.41
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652239
4-[[2-[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetyl]amino]benzoic acid
CID 59652256
3-ethyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 725312
3-benzyl-N,N-diethyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16034805
N-(2-methoxyphenyl)(5-methyl-4-oxo-3-prop-2-enyl(3-hydrothiopheno[2,3-d]pyrimi din-6-yl))carboxamide
CID 1078302
2-(ethylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1420720
3-(4-methoxyphenyl)-7-methyl-2-(propylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1561558
Ethyl {[3-(4-ethoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1840798
2-((2-(dimethylamino)ethyl)amino)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
CID 1848860
Ethyl 2-((3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetate
CID 1914661
2-(ethylsulfanyl)-3-(4-methoxyphenyl)-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1915133
2-{[3-(4-Ethoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 1978137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2461811) is methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CN3CCN(c4ccc(OC)cc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SFGMTSSSIMLCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-17-19(26)22-16(23-20(17)30-18(13)21(27)29-3)12-24-8-10-25(11-9-24)14-4-6-15(28-2)7-5-14/h4-7H,8-12H2,1-3H3,(H,22,23,26).
What are the key properties of methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2461811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).