2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H19F3N4O2S2 — CID 2945351

IUPAC2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H19F3N4O2S2/c1-11(19(31)29-20-17(18(26)30)13-8-5-9-15(13)33-20)32-21-27-14(12-6-3-2-4-7-12)10-16(28-21)22(23,24)25/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,26,30)(H,29,31)
InChIKeyWWDBLFRXSZLAJH-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.93
Rot. Bonds6

About 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 2945351) has the molecular formula C22H19F3N4O2S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID2945351
Molecular FormulaC22H19F3N4O2S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Name2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H19F3N4O2S2/c1-11(19(31)29-20-17(18(26)30)13-8-5-9-15(13)33-20)32-21-27-14(12-6-3-2-4-7-12)10-16(28-21)22(23,24)25/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,26,30)(H,29,31)
InChIKeyWWDBLFRXSZLAJH-UHFFFAOYSA-N
XLogP4.93
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]benzamide
CID 1263771
2-fluoro-N-({[4-thien-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino}carbonyl)benzamide
CID 1516842
5-Phenyl-2-[[6-(trifluoromethyl)pyridin-2-yl]amino]thiophene-3-carboxamide
CID 25127784
5-(2,4-Difluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525628
2-[(6-Methylpyridin-2-yl)amino]-5-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 59525728
5-(2,3-Difluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525760
2-[(6-Methylpyridin-2-yl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 59526007
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1140856
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
6-Methyl-2-[2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
CID 3143980
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propionamide
CID 3145569
N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24979516

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 2945351) is 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is WWDBLFRXSZLAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S2/c1-11(19(31)29-20-17(18(26)30)13-8-5-9-15(13)33-20)32-21-27-14(12-6-3-2-4-7-12)10-16(28-21)22(23,24)25/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,26,30)(H,29,31).
What are the key properties of 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2945351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).