N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C21H21BrN4O3S — CID 6864162

IUPACN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(Br)cc1/C=N/NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H21BrN4O3S/c1-2-29-16-8-7-14(22)9-13(16)10-24-25-18(27)11-26-12-23-20-19(21(26)28)15-5-3-4-6-17(15)30-20/h7-10,12H,2-6,11H2,1H3,(H,25,27)/b24-10+
InChIKeyOUYQWJVJAYYGGJ-YSURURNPSA-N
MW489.40 g/mol
LogP3.65
Rot. Bonds6

About N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864162) has the molecular formula C21H21BrN4O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID6864162
Molecular FormulaC21H21BrN4O3S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC NameN-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(Br)cc1/C=N/NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H21BrN4O3S/c1-2-29-16-8-7-14(22)9-13(16)10-24-25-18(27)11-26-12-23-20-19(21(26)28)15-5-3-4-6-17(15)30-20/h7-10,12H,2-6,11H2,1H3,(H,25,27)/b24-10+
InChIKeyOUYQWJVJAYYGGJ-YSURURNPSA-N
XLogP3.65
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193597
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150480
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193608
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6864165
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4766675
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 5451883
N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895919
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135676594
N-[1-(4-bromophenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772932
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6283890
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 6864162) is N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is CCOc1ccc(Br)cc1/C=N/NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is OUYQWJVJAYYGGJ-YSURURNPSA-N. The full InChI is InChI=1S/C21H21BrN4O3S/c1-2-29-16-8-7-14(22)9-13(16)10-24-25-18(27)11-26-12-23-20-19(21(26)28)15-5-3-4-6-17(15)30-20/h7-10,12H,2-6,11H2,1H3,(H,25,27)/b24-10+.
What are the key properties of N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 489.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).