2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

C20H22FN3OS2 — CID 1139710

IUPAC2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)C(C)C
InChIInChI=1S/C20H22FN3OS2/c1-12(2)24(13(3)4)17(25)10-27-20-18-16(9-26-19(18)22-11-23-20)14-5-7-15(21)8-6-14/h5-9,11-13H,10H2,1-4H3
InChIKeyCKPLMZSGSPKQKN-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.23
Rot. Bonds6

About 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (PubChem CID 1139710) has the molecular formula C20H22FN3OS2 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
PubChem CID1139710
Molecular FormulaC20H22FN3OS2
Molecular Weight403.55 g/mol
Exact Mass403.12
IUPAC Name2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)C(C)C
InChIInChI=1S/C20H22FN3OS2/c1-12(2)24(13(3)4)17(25)10-27-20-18-16(9-26-19(18)22-11-23-20)14-5-7-15(21)8-6-14/h5-9,11-13H,10H2,1-4H3
InChIKeyCKPLMZSGSPKQKN-UHFFFAOYSA-N
XLogP5.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide
CID 42000688
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
3-(N-[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]anilino)propanamide
CID 27354310
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 16544717
N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide
CID 46623153
N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride
CID 171667993
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42903956
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 24597080
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (CID 1139710) is 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)C(C)C.
What is the InChIKey of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The InChIKey is CKPLMZSGSPKQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS2/c1-12(2)24(13(3)4)17(25)10-27-20-18-16(9-26-19(18)22-11-23-20)14-5-7-15(21)8-6-14/h5-9,11-13H,10H2,1-4H3.
What are the key properties of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide has a molecular weight of 403.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 1139710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).