N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C17H13ClF3N3O2S2 — CID 42973241

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3N3O2S2/c1-8(28-16-23-14-10(5-6-27-14)15(26)24(16)2)13(25)22-9-3-4-12(18)11(7-9)17(19,20)21/h3-8H,1-2H3,(H,22,25)
InChIKeyKFNQSCBTPNPEBJ-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.79
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 42973241) has the molecular formula C17H13ClF3N3O2S2 and a molecular weight of 447.89 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID42973241
Molecular FormulaC17H13ClF3N3O2S2
Molecular Weight447.89 g/mol
Exact Mass447.01
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3N3O2S2/c1-8(28-16-23-14-10(5-6-27-14)15(26)24(16)2)13(25)22-9-3-4-12(18)11(7-9)17(19,20)21/h3-8H,1-2H3,(H,22,25)
InChIKeyKFNQSCBTPNPEBJ-UHFFFAOYSA-N
XLogP4.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46824944
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CID 8852170
N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51235189
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 42980726
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8894735
2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 55322676
methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
CID 29334413
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16604159
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(4-fluorophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 42973241) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is CC(Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is KFNQSCBTPNPEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S2/c1-8(28-16-23-14-10(5-6-27-14)15(26)24(16)2)13(25)22-9-3-4-12(18)11(7-9)17(19,20)21/h3-8H,1-2H3,(H,22,25).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 447.89 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 42973241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).