2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C19H18F3N3O2S2 — CID 4524571

IUPAC2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIInChI=1S/C19H18F3N3O2S2/c1-3-11(2)25-17(27)16-14(8-9-28-16)24-18(25)29-10-15(26)23-13-7-5-4-6-12(13)19(20,21)22/h4-9,11H,3,10H2,1-2H3,(H,23,26)
InChIKeyPRYNNHGMQXPNFD-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.18
Rot. Bonds6

About 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4524571) has the molecular formula C19H18F3N3O2S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4524571
Molecular FormulaC19H18F3N3O2S2
Molecular Weight441.50 g/mol
Exact Mass441.08
IUPAC Name2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIInChI=1S/C19H18F3N3O2S2/c1-3-11(2)25-17(27)16-14(8-9-28-16)24-18(25)29-10-15(26)23-13-7-5-4-6-12(13)19(20,21)22/h4-9,11H,3,10H2,1-2H3,(H,23,26)
InChIKeyPRYNNHGMQXPNFD-UHFFFAOYSA-N
XLogP5.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(ethylsulfanyl)-3-phenyl-7-(propan-2-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1900053
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3632099
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
2-(4-Oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
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2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2876582
2-(N-ethyl-3-methylanilino)thieno[3,2-d][1,3]thiazin-4-one
CID 9551123
3-Cyclopropyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 8979981
2-[(11-Methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 664249
5-methyl-N-(2-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4524571) is 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is CCC(C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O.
What is the InChIKey of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PRYNNHGMQXPNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S2/c1-3-11(2)25-17(27)16-14(8-9-28-16)24-18(25)29-10-15(26)23-13-7-5-4-6-12(13)19(20,21)22/h4-9,11H,3,10H2,1-2H3,(H,23,26).
What are the key properties of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 441.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4524571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).