2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide

C20H16N4O2S2 — CID 1150683

IUPAC2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
SMILESNNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)
InChIKeyWLBUICQBNZXIDJ-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.20
Rot. Bonds5

About 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide

2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide (PubChem CID 1150683) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide.

Molecular Properties

Compound Name2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
PubChem CID1150683
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC Name2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
SMILESNNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)
InChIKeyWLBUICQBNZXIDJ-UHFFFAOYSA-N
XLogP3.20
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2-(phenylamino)-
CID 826349
2-Hydrazino-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-one
CID 746520
2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118712328
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-(ethylsulfanyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1118016
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2876582
[3-(3-Fluoro-phenyl)-5-isopropyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 11538401
[6-Chloro-3-(3-fluoro-phenyl)-5-(2-fluoro-phenyl)-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 11784890
(6-Methyl-4-oxo-3,5-diphenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid hydrazide
CID 28254071
[3-(2-Fluoro-phenyl)-4-oxo-5-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391422
2-[[3-(3-Fluorophenyl)-4-oxo-5-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
CID 44391427
[3-(3-Fluoro-phenyl)-5-(2-fluoro-phenyl)-6-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391437

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide?
The IUPAC name of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide (CID 1150683) is 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide.
What is the SMILES notation for 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide?
The canonical SMILES for 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide is NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide?
The InChIKey is WLBUICQBNZXIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25).
What are the key properties of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide?
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide has a molecular weight of 408.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide is sourced from PubChem (CID 1150683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).