2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H24N4O4S2 — CID 4534271

IUPAC2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2
InChIInChI=1S/C21H24N4O4S2/c1-2-14-5-3-4-11-23(14)18(26)13-31-21-22-17-10-12-30-19(17)20(27)24(21)15-6-8-16(9-7-15)25(28)29/h6-9,14H,2-5,10-13H2,1H3
InChIKeyULFDXLYZGCWSOI-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.67
Rot. Bonds6

About 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4534271) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4534271
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2
InChIInChI=1S/C21H24N4O4S2/c1-2-14-5-3-4-11-23(14)18(26)13-31-21-22-17-10-12-30-19(17)20(27)24(21)15-6-8-16(9-7-15)25(28)29/h6-9,14H,2-5,10-13H2,1H3
InChIKeyULFDXLYZGCWSOI-UHFFFAOYSA-N
XLogP3.67
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.67
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

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052847
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4154408
2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4586008
3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155532
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563155
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 756739
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563191
N-cyclohexyl-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155122
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4534271) is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCC1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2.
What is the InChIKey of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is ULFDXLYZGCWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-2-14-5-3-4-11-23(14)18(26)13-31-21-22-17-10-12-30-19(17)20(27)24(21)15-6-8-16(9-7-15)25(28)29/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 460.58 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4534271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).