(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C22H19N3O2S2 — CID 2549535

IUPAC(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](Sc1ncnc2sccc12)c1ccccc1
InChIInChI=1S/C22H19N3O2S2/c1-14-8-9-18(27-2)17(12-14)25-20(26)19(15-6-4-3-5-7-15)29-22-16-10-11-28-21(16)23-13-24-22/h3-13,19H,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyAHFZFASDLKPOBJ-IBGZPJMESA-N
MW421.55 g/mol
LogP5.48
Rot. Bonds6

About (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 2549535) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID2549535
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](Sc1ncnc2sccc12)c1ccccc1
InChIInChI=1S/C22H19N3O2S2/c1-14-8-9-18(27-2)17(12-14)25-20(26)19(15-6-4-3-5-7-15)29-22-16-10-11-28-21(16)23-13-24-22/h3-13,19H,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyAHFZFASDLKPOBJ-IBGZPJMESA-N
XLogP5.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-methoxyphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 2633299
(2R)-2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2417748
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4783734
(2R)-N-(4-fluorophenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889230
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 9046235
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
(2R)-N-(2-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2460572
N-(2-methoxy-5-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123978
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2397519
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55375605
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60605238

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 2549535) is (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is COc1ccc(C)cc1NC(=O)[C@@H](Sc1ncnc2sccc12)c1ccccc1.
What is the InChIKey of (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is AHFZFASDLKPOBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-14-8-9-18(27-2)17(12-14)25-20(26)19(15-6-4-3-5-7-15)29-22-16-10-11-28-21(16)23-13-24-22/h3-13,19H,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 421.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 2549535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).