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

C18H16N6O2S — CID 133487240

IUPAC3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESCc1cc2c(N3CCN(c4cc(C#N)ccc4[N+](=O)[O-])CC3)ncnc2s1
InChIInChI=1S/C18H16N6O2S/c1-12-8-14-17(20-11-21-18(14)27-12)23-6-4-22(5-7-23)16-9-13(10-19)2-3-15(16)24(25)26/h2-3,8-9,11H,4-7H2,1H3
InChIKeyOIXMAPPJMSPDNB-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.11
Rot. Bonds3

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

3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile (PubChem CID 133487240) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
PubChem CID133487240
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESCc1cc2c(N3CCN(c4cc(C#N)ccc4[N+](=O)[O-])CC3)ncnc2s1
InChIInChI=1S/C18H16N6O2S/c1-12-8-14-17(20-11-21-18(14)27-12)23-6-4-22(5-7-23)16-9-13(10-19)2-3-15(16)24(25)26/h2-3,8-9,11H,4-7H2,1H3
InChIKeyOIXMAPPJMSPDNB-UHFFFAOYSA-N
XLogP3.11
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate
CID 133487122
methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133487188
6-methyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
CID 133408657
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
5-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133487106
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478614
6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 2229510
[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 39073037
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
4-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 133487158
4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 133487136
1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 63616717

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile (CID 133487240) is 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile is Cc1cc2c(N3CCN(c4cc(C#N)ccc4[N+](=O)[O-])CC3)ncnc2s1.
What is the InChIKey of 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
The InChIKey is OIXMAPPJMSPDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12-8-14-17(20-11-21-18(14)27-12)23-6-4-22(5-7-23)16-9-13(10-19)2-3-15(16)24(25)26/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile has a molecular weight of 380.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 133487240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).