2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

C27H19BrN4O3S2 — CID 135437696

IUPAC2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2scc(-c3ccc(Br)cc3)c2c(=O)n1-c1ccccc1)N/N=C/c1ccccc1O
InChIInChI=1S/C27H19BrN4O3S2/c28-19-12-10-17(11-13-19)21-15-36-25-24(21)26(35)32(20-7-2-1-3-8-20)27(30-25)37-16-23(34)31-29-14-18-6-4-5-9-22(18)33/h1-15,33H,16H2,(H,31,34)/b29-14+
InChIKeyZBNXYMFCEGPPQD-IPPBACCNSA-N
MW591.51 g/mol
LogP5.82
Rot. Bonds7

About 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135437696) has the molecular formula C27H19BrN4O3S2 and a molecular weight of 591.51 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135437696
Molecular FormulaC27H19BrN4O3S2
Molecular Weight591.51 g/mol
Exact Mass590.01
IUPAC Name2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2scc(-c3ccc(Br)cc3)c2c(=O)n1-c1ccccc1)N/N=C/c1ccccc1O
InChIInChI=1S/C27H19BrN4O3S2/c28-19-12-10-17(11-13-19)21-15-36-25-24(21)26(35)32(20-7-2-1-3-8-20)27(30-25)37-16-23(34)31-29-14-18-6-4-5-9-22(18)33/h1-15,33H,16H2,(H,31,34)/b29-14+
InChIKeyZBNXYMFCEGPPQD-IPPBACCNSA-N
XLogP5.82
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 136126518
N-[(E)-(5-bromo-2-hydroxy-phenyl)methyleneamino]-2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-acetamide
CID 135491384
N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5196300
2-[(6-ethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135437697
N'-(2-hydroxybenzylidene)-2-[(5-methyl-4-oxo-3-phenyl-6-propyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 135437698
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 135704599
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 162639295
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 170459402
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 171905531
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 171919637
N'-[(E)-(4-bromophenyl)methylidene]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 6869396
(E)-N'-(2-methoxybenzylidene)-2-((4-oxo-3-(p-tolyl)-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetohydrazide
CID 6879509

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135437696) is 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2scc(-c3ccc(Br)cc3)c2c(=O)n1-c1ccccc1)N/N=C/c1ccccc1O.
What is the InChIKey of 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is ZBNXYMFCEGPPQD-IPPBACCNSA-N. The full InChI is InChI=1S/C27H19BrN4O3S2/c28-19-12-10-17(11-13-19)21-15-36-25-24(21)26(35)32(20-7-2-1-3-8-20)27(30-25)37-16-23(34)31-29-14-18-6-4-5-9-22(18)33/h1-15,33H,16H2,(H,31,34)/b29-14+.
What are the key properties of 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 591.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135437696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).