methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate

C19H19N5O4S — CID 133487122

IUPACmethyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCN(c3ncnc4sc(C)cc34)CC2)c1
InChIInChI=1S/C19H19N5O4S/c1-12-9-14-17(20-11-21-18(14)29-12)23-7-5-22(6-8-23)16-10-13(19(25)28-2)3-4-15(16)24(26)27/h3-4,9-11H,5-8H2,1-2H3
InChIKeyJLYUUXYQJYGTAT-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.02
Rot. Bonds4

About methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate

methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate (PubChem CID 133487122) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate
PubChem CID133487122
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Namemethyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCN(c3ncnc4sc(C)cc34)CC2)c1
InChIInChI=1S/C19H19N5O4S/c1-12-9-14-17(20-11-21-18(14)29-12)23-7-5-22(6-8-23)16-10-13(19(25)28-2)3-4-15(16)24(26)27/h3-4,9-11H,5-8H2,1-2H3
InChIKeyJLYUUXYQJYGTAT-UHFFFAOYSA-N
XLogP3.02
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133487240
methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133487188
[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 39073037
2,2-dimethyl-1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39072814
6-methyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
CID 133408657
(2,6-dimethoxyphenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 39072864
N,N-dimethyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 39072902
6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 2229510
6-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133487281
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 39072808
6-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pyridazine-3-carboxamide
CID 133487212
(2-methylphenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 39072836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate?
The IUPAC name of methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate (CID 133487122) is methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(N2CCN(c3ncnc4sc(C)cc34)CC2)c1.
What is the InChIKey of methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate?
The InChIKey is JLYUUXYQJYGTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-12-9-14-17(20-11-21-18(14)29-12)23-7-5-22(6-8-23)16-10-13(19(25)28-2)3-4-15(16)24(26)27/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate?
methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate has a molecular weight of 413.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate is sourced from PubChem (CID 133487122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).