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

C18H17N5O3S — CID 39073037

IUPAC[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1cc2c(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)ncnc2s1
InChIInChI=1S/C18H17N5O3S/c1-12-9-15-16(19-11-20-17(15)27-12)21-5-7-22(8-6-21)18(24)13-3-2-4-14(10-13)23(25)26/h2-4,9-11H,5-8H2,1H3
InChIKeyUNYZPVMKJTXICK-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.87
Rot. Bonds3

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

[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 39073037) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID39073037
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1cc2c(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)ncnc2s1
InChIInChI=1S/C18H17N5O3S/c1-12-9-15-16(19-11-20-17(15)27-12)21-5-7-22(8-6-21)18(24)13-3-2-4-14(10-13)23(25)26/h2-4,9-11H,5-8H2,1H3
InChIKeyUNYZPVMKJTXICK-UHFFFAOYSA-N
XLogP2.87
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2,6-dimethoxyphenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 39072864
(2-methylphenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 39072836
N,N-dimethyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 39072902
2,2-dimethyl-1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39072814
(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133408890
methyl 3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzoate
CID 133487122
phenyl 4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062807
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 39072808
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 1462180
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
6-methyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
CID 133408657

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 39073037) is [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is Cc1cc2c(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)ncnc2s1.
What is the InChIKey of [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is UNYZPVMKJTXICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12-9-15-16(19-11-20-17(15)27-12)21-5-7-22(8-6-21)18(24)13-3-2-4-14(10-13)23(25)26/h2-4,9-11H,5-8H2,1H3.
What are the key properties of [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 383.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 39073037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).