methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate

C21H21N5O4S — CID 133487188

IUPACmethyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCN(c3ncnc4sc(C)cc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4S/c1-14-11-16-20(22-13-23-21(16)31-14)25-9-7-24(8-10-25)17-5-3-15(4-6-19(27)30-2)12-18(17)26(28)29/h3-6,11-13H,7-10H2,1-2H3/b6-4+
InChIKeyOHJASHTZODPJAF-GQCTYLIASA-N
MW439.50 g/mol
LogP3.42
Rot. Bonds5

About methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate (PubChem CID 133487188) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
PubChem CID133487188
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Namemethyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCN(c3ncnc4sc(C)cc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4S/c1-14-11-16-20(22-13-23-21(16)31-14)25-9-7-24(8-10-25)17-5-3-15(4-6-19(27)30-2)12-18(17)26(28)29/h3-6,11-13H,7-10H2,1-2H3/b6-4+
InChIKeyOHJASHTZODPJAF-GQCTYLIASA-N
XLogP3.42
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate
CID 133487122
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133487240
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 39073037
methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 126809518
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate (CID 133487188) is methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N2CCN(c3ncnc4sc(C)cc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is OHJASHTZODPJAF-GQCTYLIASA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-14-11-16-20(22-13-23-21(16)31-14)25-9-7-24(8-10-25)17-5-3-15(4-6-19(27)30-2)12-18(17)26(28)29/h3-6,11-13H,7-10H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 439.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133487188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).