N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C22H18FN5O2S2 — CID 33346604

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nc3ccsc3c(=O)n2C)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H18FN5O2S2/c1-12-13(2)28(15-6-4-5-14(23)9-15)20(16(12)10-24)26-18(29)11-32-22-25-17-7-8-31-19(17)21(30)27(22)3/h4-9H,11H2,1-3H3,(H,26,29)
InChIKeyPCOZIGWYUDCYRL-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.14
Rot. Bonds5

About N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 33346604) has the molecular formula C22H18FN5O2S2 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID33346604
Molecular FormulaC22H18FN5O2S2
Molecular Weight467.55 g/mol
Exact Mass467.09
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nc3ccsc3c(=O)n2C)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H18FN5O2S2/c1-12-13(2)28(15-6-4-5-14(23)9-15)20(16(12)10-24)26-18(29)11-32-22-25-17-7-8-31-19(17)21(30)27(22)3/h4-9H,11H2,1-3H3,(H,26,29)
InChIKeyPCOZIGWYUDCYRL-UHFFFAOYSA-N
XLogP4.14
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
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N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
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CID 16601908
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 154751424
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
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CID 55996769
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 46641537
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
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N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24521077
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 46923878
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46678589

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 33346604) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is Cc1c(C#N)c(NC(=O)CSc2nc3ccsc3c(=O)n2C)n(-c2cccc(F)c2)c1C.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PCOZIGWYUDCYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S2/c1-12-13(2)28(15-6-4-5-14(23)9-15)20(16(12)10-24)26-18(29)11-32-22-25-17-7-8-31-19(17)21(30)27(22)3/h4-9H,11H2,1-3H3,(H,26,29).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 467.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 33346604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).