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

C26H24N4O3S2 — CID 170459402

IUPACN-[(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
SMILESCC1CCc2c(sc3nc(SCC(=O)N/N=C/c4cccc(O)c4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H24N4O3S2/c1-16-10-11-20-21(12-16)35-24-23(20)25(33)30(18-7-3-2-4-8-18)26(28-24)34-15-22(32)29-27-14-17-6-5-9-19(31)13-17/h2-9,13-14,16,31H,10-12,15H2,1H3,(H,29,32)/b27-14+
InChIKeyYFQHHSHKVIVAHA-MZJWZYIUSA-N
MW504.64 g/mol
LogP4.52
Rot. Bonds6

About 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

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 (PubChem CID 170459402) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170459402
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC NameN-[(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
SMILESCC1CCc2c(sc3nc(SCC(=O)N/N=C/c4cccc(O)c4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H24N4O3S2/c1-16-10-11-20-21(12-16)35-24-23(20)25(33)30(18-7-3-2-4-8-18)26(28-24)34-15-22(32)29-27-14-17-6-5-9-19(31)13-17/h2-9,13-14,16,31H,10-12,15H2,1H3,(H,29,32)/b27-14+
InChIKeyYFQHHSHKVIVAHA-MZJWZYIUSA-N
XLogP4.52
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc3nc(SCC(=O)N/N=C/c4cccc(O)c4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is YFQHHSHKVIVAHA-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-16-10-11-20-21(12-16)35-24-23(20)25(33)30(18-7-3-2-4-8-18)26(28-24)34-15-22(32)29-27-14-17-6-5-9-19(31)13-17/h2-9,13-14,16,31H,10-12,15H2,1H3,(H,29,32)/b27-14+.
What are the key properties of 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?
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 has a molecular weight of 504.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170459402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).