2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide

C16H16N6OS2 — CID 46232619

IUPAC2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide
SMILESN#CC1=C(NC(=O)CSc2ncc(C#N)c(N)n2)SC2CCCCC12
InChIInChI=1S/C16H16N6OS2/c17-5-9-7-20-16(22-14(9)19)24-8-13(23)21-15-11(6-18)10-3-1-2-4-12(10)25-15/h7,10,12H,1-4,8H2,(H,21,23)(H2,19,20,22)
InChIKeyUCRYJTLNUSLUAU-UHFFFAOYSA-N
MW372.48 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 46232619) has the molecular formula C16H16N6OS2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide
PubChem CID46232619
Molecular FormulaC16H16N6OS2
Molecular Weight372.48 g/mol
Exact Mass372.08
IUPAC Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide
SMILESN#CC1=C(NC(=O)CSc2ncc(C#N)c(N)n2)SC2CCCCC12
InChIInChI=1S/C16H16N6OS2/c17-5-9-7-20-16(22-14(9)19)24-8-13(23)21-15-11(6-18)10-3-1-2-4-12(10)25-15/h7,10,12H,1-4,8H2,(H,21,23)(H2,19,20,22)
InChIKeyUCRYJTLNUSLUAU-UHFFFAOYSA-N
XLogP2.18
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide with MolForge

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Related Compounds

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-hydroxyphenyl)acetamide
CID 6492735
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CID 40695200
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 6499896
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40662535
(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
CID 8809320
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
CID 3163187
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98443433
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 37330745
2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 8809293
methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate
CID 55481330
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 855484
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide (CID 46232619) is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide is N#CC1=C(NC(=O)CSc2ncc(C#N)c(N)n2)SC2CCCCC12.
What is the InChIKey of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is UCRYJTLNUSLUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS2/c17-5-9-7-20-16(22-14(9)19)24-8-13(23)21-15-11(6-18)10-3-1-2-4-12(10)25-15/h7,10,12H,1-4,8H2,(H,21,23)(H2,19,20,22).
What are the key properties of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide?
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 372.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 46232619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).