(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide

C23H17ClF3N3OS2 — CID 2404351

IUPAC(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide
SMILESCc1sc2ncnc(S[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3)c2c1C
InChIInChI=1S/C23H17ClF3N3OS2/c1-12-13(2)32-21-18(12)22(29-11-28-21)33-19(14-6-4-3-5-7-14)20(31)30-15-8-9-17(24)16(10-15)23(25,26)27/h3-11,19H,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyGHTNYENRFWQDKG-IBGZPJMESA-N
MW507.99 g/mol
LogP7.45
Rot. Bonds5

About (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide

(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide (PubChem CID 2404351) has the molecular formula C23H17ClF3N3OS2 and a molecular weight of 507.99 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide
PubChem CID2404351
Molecular FormulaC23H17ClF3N3OS2
Molecular Weight507.99 g/mol
Exact Mass507.05
IUPAC Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide
SMILESCc1sc2ncnc(S[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3)c2c1C
InChIInChI=1S/C23H17ClF3N3OS2/c1-12-13(2)32-21-18(12)22(29-11-28-21)33-19(14-6-4-3-5-7-14)20(31)30-15-8-9-17(24)16(10-15)23(25,26)27/h3-11,19H,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyGHTNYENRFWQDKG-IBGZPJMESA-N
XLogP7.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.99
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide
CID 5123248
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41152724
(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 2417942
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 2612450
N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1190239
(2R)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-quinazolin-4-ylsulfanylacetamide
CID 2411275
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2132719
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24545771
N-(3-chloro-4-cyanophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 26683051
N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
CID 8944380
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-phenylethylamino)acetamide
CID 84867134
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide
CID 2389916

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide (CID 2404351) is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide is Cc1sc2ncnc(S[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3)c2c1C.
What is the InChIKey of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide?
The InChIKey is GHTNYENRFWQDKG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17ClF3N3OS2/c1-12-13(2)32-21-18(12)22(29-11-28-21)33-19(14-6-4-3-5-7-14)20(31)30-15-8-9-17(24)16(10-15)23(25,26)27/h3-11,19H,1-2H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide?
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide has a molecular weight of 507.99 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 2404351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).