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

C19H19N5O4S2 — CID 33342433

IUPAC3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C19H19N5O4S2/c1-21-18(26)17-15(6-11-29-17)20-19(21)30-12-16(25)23-9-7-22(8-10-23)13-2-4-14(5-3-13)24(27)28/h2-6,11H,7-10,12H2,1H3
InChIKeyLSQUWYAIKCHORP-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.34
Rot. Bonds5

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

3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 33342433) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID33342433
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Name3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C19H19N5O4S2/c1-21-18(26)17-15(6-11-29-17)20-19(21)30-12-16(25)23-9-7-22(8-10-23)13-2-4-14(5-3-13)24(27)28/h2-6,11H,7-10,12H2,1H3
InChIKeyLSQUWYAIKCHORP-UHFFFAOYSA-N
XLogP2.34
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propylthieno[3,2-d]pyrimidin-4-one
CID 46921567
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922509
N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 46661567
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4230103
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-methyl-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 27374423
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 46254020

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (CID 33342433) is 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is Cn1c(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc2c1=O.
What is the InChIKey of 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is LSQUWYAIKCHORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-21-18(26)17-15(6-11-29-17)20-19(21)30-12-16(25)23-9-7-22(8-10-23)13-2-4-14(5-3-13)24(27)28/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 445.53 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 33342433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).