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

C22H17F3N4O2S2 — CID 1146134

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1
InChIInChI=1S/C22H17F3N4O2S2/c1-31-13-7-5-12(6-8-13)16-9-18(22(23,24)25)28-21(27-16)32-11-19(30)29-20-15(10-26)14-3-2-4-17(14)33-20/h5-9H,2-4,11H2,1H3,(H,29,30)
InChIKeyJTQFWFVVSIOJCV-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.32
Rot. Bonds6

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

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146134) has the molecular formula C22H17F3N4O2S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146134
Molecular FormulaC22H17F3N4O2S2
Molecular Weight490.53 g/mol
Exact Mass490.07
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1
InChIInChI=1S/C22H17F3N4O2S2/c1-31-13-7-5-12(6-8-13)16-9-18(22(23,24)25)28-21(27-16)32-11-19(30)29-20-15(10-26)14-3-2-4-17(14)33-20/h5-9H,2-4,11H2,1H3,(H,29,30)
InChIKeyJTQFWFVVSIOJCV-UHFFFAOYSA-N
XLogP5.32
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
CID 993239
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 993318
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[3-cyano-6-(4-methoxyphenyl)pyridin-2-yl]sulfanylacetamide
CID 1773611
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[3-cyano-6-(3,4-dimethoxyphenyl)pyridin-2-yl]sulfanylacetamide
CID 1773629
Ethyl 2-(2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 3144661
N-(2,4-difluorophenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}propanamide
CID 1166598
2-Benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile
CID 71524929
N-[4-(acetylamino)phenyl]-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}propanamide
CID 1166587
N-(2-fluorophenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}propanamide
CID 1166591
3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-phenylpropanamide
CID 4229734
2-[3-cyano-4,6-bis(4-methoxyphenyl)pyridin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 2243134
N-(2-methoxybenzyl)-2-{[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 993257

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146134) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is JTQFWFVVSIOJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S2/c1-31-13-7-5-12(6-8-13)16-9-18(22(23,24)25)28-21(27-16)32-11-19(30)29-20-15(10-26)14-3-2-4-17(14)33-20/h5-9H,2-4,11H2,1H3,(H,29,30).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 490.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).