3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C18H17N5O4S — CID 27687434

IUPAC3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17N5O4S/c24-16(11-22-12-19-17-15(18(22)25)5-10-28-17)21-8-6-20(7-9-21)13-1-3-14(4-2-13)23(26)27/h1-5,10,12H,6-9,11H2
InChIKeyJCFXNUYEQXDHIV-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.72
Rot. Bonds4

About 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 27687434) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID27687434
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17N5O4S/c24-16(11-22-12-19-17-15(18(22)25)5-10-28-17)21-8-6-20(7-9-21)13-1-3-14(4-2-13)23(26)27/h1-5,10,12H,6-9,11H2
InChIKeyJCFXNUYEQXDHIV-UHFFFAOYSA-N
XLogP1.72
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55753644
3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 55131726
3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 87030109
3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119256435
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136795
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7087494
(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136713
3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 136533510
3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 38601896
N-(2-methoxy-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594223

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 27687434) is 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2sccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JCFXNUYEQXDHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c24-16(11-22-12-19-17-15(18(22)25)5-10-28-17)21-8-6-20(7-9-21)13-1-3-14(4-2-13)23(26)27/h1-5,10,12H,6-9,11H2.
What are the key properties of 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27687434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).