3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione

C23H16N2O2S2 — CID 4887767

IUPAC3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESCC(c1ccccc1)n1c(-c2cccs2)nc2sc3ccccc3c(=O)c2c1=O
InChIInChI=1S/C23H16N2O2S2/c1-14(15-8-3-2-4-9-15)25-21(18-12-7-13-28-18)24-22-19(23(25)27)20(26)16-10-5-6-11-17(16)29-22/h2-14H,1H3
InChIKeySPVSWGJXLYFMNQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.31
Rot. Bonds3

About 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione

3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 4887767) has the molecular formula C23H16N2O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID4887767
Molecular FormulaC23H16N2O2S2
Molecular Weight416.53 g/mol
Exact Mass416.07
IUPAC Name3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESCC(c1ccccc1)n1c(-c2cccs2)nc2sc3ccccc3c(=O)c2c1=O
InChIInChI=1S/C23H16N2O2S2/c1-14(15-8-3-2-4-9-15)25-21(18-12-7-13-28-18)24-22-19(23(25)27)20(26)16-10-5-6-11-17(16)29-22/h2-14H,1H3
InChIKeySPVSWGJXLYFMNQ-UHFFFAOYSA-N
XLogP5.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-phenylthiochromeno[2,3-d]pyrimidine-4,5-dione
CID 4860361
2-methyl-5-[(1R)-1-phenylethyl]-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 40884977
6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
8-methoxy-2-phenyl-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 4887833
3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione
CID 4911418
7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 177435060
3-hydroxy-2-thiophen-2-ylquinazolin-4-one
CID 14172895
8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 4887296
2-cyclohexyl-3-phenylthiochromeno[2,3-d]pyrimidine-4,5-dione
CID 2034964
11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4971786
2-(4-fluorophenyl)-8-methoxy-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 4886085
2,6-bis[(1S)-1-phenylethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1226046

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione (CID 4887767) is 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione is CC(c1ccccc1)n1c(-c2cccs2)nc2sc3ccccc3c(=O)c2c1=O.
What is the InChIKey of 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is SPVSWGJXLYFMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S2/c1-14(15-8-3-2-4-9-15)25-21(18-12-7-13-28-18)24-22-19(23(25)27)20(26)16-10-5-6-11-17(16)29-22/h2-14H,1H3.
What are the key properties of 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione?
3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 416.53 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)-2-thiophen-2-ylthiochromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 4887767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).