N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C23H25N3O2S2 — CID 2568377

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)NCCC2=CCCCC2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H25N3O2S2/c1-26-22(28)20-18(17-10-6-3-7-11-17)14-29-21(20)25-23(26)30-15-19(27)24-13-12-16-8-4-2-5-9-16/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,24,27)
InChIKeyAWSBVXNSJBFAQF-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.76
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 2568377) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID2568377
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)NCCC2=CCCCC2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H25N3O2S2/c1-26-22(28)20-18(17-10-6-3-7-11-17)14-29-21(20)25-23(26)30-15-19(27)24-13-12-16-8-4-2-5-9-16/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,24,27)
InChIKeyAWSBVXNSJBFAQF-UHFFFAOYSA-N
XLogP4.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 46287721
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-ethylacetamide
CID 41297862
2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41041532
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23826961
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
CID 8809719
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53366362
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41297871
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3732788
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2551427
3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18272910

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 2568377) is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is Cn1c(SCC(=O)NCCC2=CCCCC2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is AWSBVXNSJBFAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-26-22(28)20-18(17-10-6-3-7-11-17)14-29-21(20)25-23(26)30-15-19(27)24-13-12-16-8-4-2-5-9-16/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,24,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 439.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2568377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).