N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C18H13F3N4OS2 — CID 1005158

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c1C#N
InChIInChI=1S/C18H13F3N4OS2/c1-9-5-14(18(19,20)21)24-16(11(9)6-22)27-8-15(26)25-17-12(7-23)10-3-2-4-13(10)28-17/h5H,2-4,8H2,1H3,(H,25,26)
InChIKeyDQDSHEADZZZYOF-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.43
Rot. Bonds4

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1005158) has the molecular formula C18H13F3N4OS2 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID1005158
Molecular FormulaC18H13F3N4OS2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c1C#N
InChIInChI=1S/C18H13F3N4OS2/c1-9-5-14(18(19,20)21)24-16(11(9)6-22)27-8-15(26)25-17-12(7-23)10-3-2-4-13(10)28-17/h5H,2-4,8H2,1H3,(H,25,26)
InChIKeyDQDSHEADZZZYOF-UHFFFAOYSA-N
XLogP4.43
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.43
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-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 1005158) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c1C#N.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is DQDSHEADZZZYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS2/c1-9-5-14(18(19,20)21)24-16(11(9)6-22)27-8-15(26)25-17-12(7-23)10-3-2-4-13(10)28-17/h5H,2-4,8H2,1H3,(H,25,26).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 422.46 g/mol, XLogP of 4.43, 4 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-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1005158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).