N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide

C18H18FN3OS2 — CID 7468820

IUPACN-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C18H18FN3OS2/c1-3-11(2)22-16(23)9-24-18-17-14(20-10-21-18)8-15(25-17)12-4-6-13(19)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyJUUOJCRRITWVOP-NSHDSACASA-N
MW375.49 g/mol
LogP4.50
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide

N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 7468820) has the molecular formula C18H18FN3OS2 and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID7468820
Molecular FormulaC18H18FN3OS2
Molecular Weight375.49 g/mol
Exact Mass375.09
IUPAC NameN-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C18H18FN3OS2/c1-3-11(2)22-16(23)9-24-18-17-14(20-10-21-18)8-15(25-17)12-4-6-13(19)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyJUUOJCRRITWVOP-NSHDSACASA-N
XLogP4.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide (CID 7468820) is N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide is CC[C@H](C)NC(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is JUUOJCRRITWVOP-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3OS2/c1-3-11(2)22-16(23)9-24-18-17-14(20-10-21-18)8-15(25-17)12-4-6-13(19)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,22,23)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide?
N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 375.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 7468820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).