N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C23H19F3N4OS2 — CID 3143956

IUPACN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N
InChIInChI=1S/C23H19F3N4OS2/c1-3-14-12(2)33-21(17(14)10-27)28-18(31)11-32-22-29-19-15-7-5-4-6-13(15)8-9-16(19)20(30-22)23(24,25)26/h4-7H,3,8-9,11H2,1-2H3,(H,28,31)
InChIKeyPBCICOXDOPCJBK-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.80
Rot. Bonds5

About N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 3143956) has the molecular formula C23H19F3N4OS2 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID3143956
Molecular FormulaC23H19F3N4OS2
Molecular Weight488.56 g/mol
Exact Mass488.10
IUPAC NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N
InChIInChI=1S/C23H19F3N4OS2/c1-3-14-12(2)33-21(17(14)10-27)28-18(31)11-32-22-29-19-15-7-5-4-6-13(15)8-9-16(19)20(30-22)23(24,25)26/h4-7H,3,8-9,11H2,1-2H3,(H,28,31)
InChIKeyPBCICOXDOPCJBK-UHFFFAOYSA-N
XLogP5.80
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1140856
N-[2-(tert-butyl)phenyl]-2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthi o]acetamide
CID 1152412
N-(2,6-dimethylphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152424
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetamide
CID 1735846
N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143970
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-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166684
N-(3,4-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 993263
N-(phenylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]thio]acetamide
CID 1142116
N-[3-(diethylamino)propyl]-2-{[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl}acetamide
CID 3143966
N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 3165302

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 3143956) is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is CCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N.
What is the InChIKey of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is PBCICOXDOPCJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4OS2/c1-3-14-12(2)33-21(17(14)10-27)28-18(31)11-32-22-29-19-15-7-5-4-6-13(15)8-9-16(19)20(30-22)23(24,25)26/h4-7H,3,8-9,11H2,1-2H3,(H,28,31).
What are the key properties of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 488.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3143956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).