N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

C21H23N5OS2 — CID 24559118

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2ncnc3ccsc23)n(C2CCCCC2)c1C
InChIInChI=1S/C21H23N5OS2/c1-13-14(2)26(15-6-4-3-5-7-15)20(16(13)10-22)25-18(27)11-29-21-19-17(8-9-28-19)23-12-24-21/h8-9,12,15H,3-7,11H2,1-2H3,(H,25,27)
InChIKeyXNPNSGXWHLGZIQ-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.22
Rot. Bonds5

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 24559118) has the molecular formula C21H23N5OS2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID24559118
Molecular FormulaC21H23N5OS2
Molecular Weight425.58 g/mol
Exact Mass425.13
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2ncnc3ccsc23)n(C2CCCCC2)c1C
InChIInChI=1S/C21H23N5OS2/c1-13-14(2)26(15-6-4-3-5-7-15)20(16(13)10-22)25-18(27)11-29-21-19-17(8-9-28-19)23-12-24-21/h8-9,12,15H,3-7,11H2,1-2H3,(H,25,27)
InChIKeyXNPNSGXWHLGZIQ-UHFFFAOYSA-N
XLogP5.22
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 46666704
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 25416887
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 27248449
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 25308652
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 24523361
2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589930
2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18123956
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 24523229
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16599423
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587018
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688911
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24522311

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (CID 24559118) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is Cc1c(C#N)c(NC(=O)CSc2ncnc3ccsc23)n(C2CCCCC2)c1C.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is XNPNSGXWHLGZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS2/c1-13-14(2)26(15-6-4-3-5-7-15)20(16(13)10-22)25-18(27)11-29-21-19-17(8-9-28-19)23-12-24-21/h8-9,12,15H,3-7,11H2,1-2H3,(H,25,27).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 425.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 24559118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).