N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H15F3N4OS2 — CID 1140856

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCC2
InChIInChI=1S/C21H15F3N4OS2/c22-21(23,24)17-9-15(12-5-2-1-3-6-12)26-20(27-17)30-11-18(29)28-19-14(10-25)13-7-4-8-16(13)31-19/h1-3,5-6,9H,4,7-8,11H2,(H,28,29)
InChIKeyGERSQQNOEHVXMT-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.32
Rot. Bonds5

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1140856) has the molecular formula C21H15F3N4OS2 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1140856
Molecular FormulaC21H15F3N4OS2
Molecular Weight460.51 g/mol
Exact Mass460.06
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCC2
InChIInChI=1S/C21H15F3N4OS2/c22-21(23,24)17-9-15(12-5-2-1-3-6-12)26-20(27-17)30-11-18(29)28-19-14(10-25)13-7-4-8-16(13)31-19/h1-3,5-6,9H,4,7-8,11H2,(H,28,29)
InChIKeyGERSQQNOEHVXMT-UHFFFAOYSA-N
XLogP5.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1140856) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is GERSQQNOEHVXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS2/c22-21(23,24)17-9-15(12-5-2-1-3-6-12)26-20(27-17)30-11-18(29)28-19-14(10-25)13-7-4-8-16(13)31-19/h1-3,5-6,9H,4,7-8,11H2,(H,28,29).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 460.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1140856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).