3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C20H15ClN2OS2 — CID 3289686

IUPAC3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2OS2/c21-15-8-6-13(7-9-15)10-11-23-19(24)16-12-17(14-4-2-1-3-5-14)26-18(16)22-20(23)25/h1-9,12H,10-11H2,(H,22,25)
InChIKeyYWQYCFISRZXGPJ-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.68
Rot. Bonds4

About 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3289686) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3289686
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2OS2/c21-15-8-6-13(7-9-15)10-11-23-19(24)16-12-17(14-4-2-1-3-5-14)26-18(16)22-20(23)25/h1-9,12H,10-11H2,(H,22,25)
InChIKeyYWQYCFISRZXGPJ-UHFFFAOYSA-N
XLogP5.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Carbamoylamino)-5-(4-Chlorophenyl)-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11451776
(2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)(4-chlorophenyl)methanone
CID 2814020
2-(4-Chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 2066142
3-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1,1-diethylurea
CID 9845766
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophenyl)thiophen-2-yl)urea
CID 11303495
2-({[(4-Chlorophenyl)carbonyl]carbamothioyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 1933203
5-Amino-6-(4-chlorobenzoyl)-1-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 2101059
2-(dimethylamino)-6-phenyl-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 2997594
2-(4-Chlorobenzamido)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 4252189
6-Acetyl-2-(4-chlorobenzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 5075428
2-[(E)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6210291
1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989048

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3289686) is 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YWQYCFISRZXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c21-15-8-6-13(7-9-15)10-11-23-19(24)16-12-17(14-4-2-1-3-5-14)26-18(16)22-20(23)25/h1-9,12H,10-11H2,(H,22,25).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.94 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3289686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).