2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide

C25H20FN5OS2 — CID 24597080

IUPAC2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
SMILESCn1ccnc1C(NC(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccccc1
InChIInChI=1S/C25H20FN5OS2/c1-31-12-11-27-23(31)22(17-5-3-2-4-6-17)30-20(32)14-34-25-21-19(13-33-24(21)28-15-29-25)16-7-9-18(26)10-8-16/h2-13,15,22H,14H2,1H3,(H,30,32)
InChIKeyWSFDJJPINCSYIJ-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.23
Rot. Bonds7

About 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide

2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide (PubChem CID 24597080) has the molecular formula C25H20FN5OS2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
PubChem CID24597080
Molecular FormulaC25H20FN5OS2
Molecular Weight489.60 g/mol
Exact Mass489.11
IUPAC Name2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
SMILESCn1ccnc1C(NC(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccccc1
InChIInChI=1S/C25H20FN5OS2/c1-31-12-11-27-23(31)22(17-5-3-2-4-6-17)30-20(32)14-34-25-21-19(13-33-24(21)28-15-29-25)16-7-9-18(26)10-8-16/h2-13,15,22H,14H2,1H3,(H,30,32)
InChIKeyWSFDJJPINCSYIJ-UHFFFAOYSA-N
XLogP5.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]thieno[2,3-d]pyrimidin-4-amine
CID 24541698
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 46513169
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 25345762
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4791260
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine
CID 97016349
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide (CID 24597080) is 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide is Cn1ccnc1C(NC(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccccc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The InChIKey is WSFDJJPINCSYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS2/c1-31-12-11-27-23(31)22(17-5-3-2-4-6-17)30-20(32)14-34-25-21-19(13-33-24(21)28-15-29-25)16-7-9-18(26)10-8-16/h2-13,15,22H,14H2,1H3,(H,30,32).
What are the key properties of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide is sourced from PubChem (CID 24597080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).