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

C26H24N4O4S2 — CID 171905531

IUPACN-[(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
SMILESCC1CCc2c(sc3nc(SCC(=O)N/N=C/c4cccc(O)c4O)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H24N4O4S2/c1-15-10-11-18-20(12-15)36-24-22(18)25(34)30(17-7-3-2-4-8-17)26(28-24)35-14-21(32)29-27-13-16-6-5-9-19(31)23(16)33/h2-9,13,15,31,33H,10-12,14H2,1H3,(H,29,32)/b27-13+
InChIKeyHYAODAWGPLZFFI-UVHMKAGCSA-N
MW520.64 g/mol
LogP4.23
Rot. Bonds6

About 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

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 (PubChem CID 171905531) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171905531
Molecular FormulaC26H24N4O4S2
Molecular Weight520.64 g/mol
Exact Mass520.12
IUPAC NameN-[(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
SMILESCC1CCc2c(sc3nc(SCC(=O)N/N=C/c4cccc(O)c4O)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H24N4O4S2/c1-15-10-11-18-20(12-15)36-24-22(18)25(34)30(17-7-3-2-4-8-17)26(28-24)35-14-21(32)29-27-13-16-6-5-9-19(31)23(16)33/h2-9,13,15,31,33H,10-12,14H2,1H3,(H,29,32)/b27-13+
InChIKeyHYAODAWGPLZFFI-UVHMKAGCSA-N
XLogP4.23
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc3nc(SCC(=O)N/N=C/c4cccc(O)c4O)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is HYAODAWGPLZFFI-UVHMKAGCSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-15-10-11-18-20(12-15)36-24-22(18)25(34)30(17-7-3-2-4-8-17)26(28-24)35-14-21(32)29-27-13-16-6-5-9-19(31)23(16)33/h2-9,13,15,31,33H,10-12,14H2,1H3,(H,29,32)/b27-13+.
What are the key properties of 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?
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 has a molecular weight of 520.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171905531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).