2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C23H22FN3OS2 — CID 2460453

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCN(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS2/c1-15-19(16-9-11-17(24)12-10-16)20-21(30-15)25-23(29-14-13-26(2)3)27(22(20)28)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyWIQVPSDSSXAQHC-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.22
Rot. Bonds6

About 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2460453) has the molecular formula C23H22FN3OS2 and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2460453
Molecular FormulaC23H22FN3OS2
Molecular Weight439.58 g/mol
Exact Mass439.12
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCN(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS2/c1-15-19(16-9-11-17(24)12-10-16)20-21(30-15)25-23(29-14-13-26(2)3)27(22(20)28)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyWIQVPSDSSXAQHC-UHFFFAOYSA-N
XLogP5.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
CID 1150683
2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
2-(2-Hydroxyethylsulfanyl)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 5295978
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
5,6-dimethyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 873444
2-(ethylsulfanyl)-3-phenyl-7-(propan-2-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1900053
7-methyl-3-(4-methylphenyl)-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902590
7-methyl-3-(4-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902858
2-(ethylsulfanyl)-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1903900
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 2460453) is 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCN(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WIQVPSDSSXAQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS2/c1-15-19(16-9-11-17(24)12-10-16)20-21(30-15)25-23(29-14-13-26(2)3)27(22(20)28)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 439.58 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2460453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).