6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine

C21H17FN2OS2 — CID 7630827

IUPAC6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine
SMILESFc1ccc(-c2cc3ncnc(SCCCOc4ccccc4)c3s2)cc1
InChIInChI=1S/C21H17FN2OS2/c22-16-9-7-15(8-10-16)19-13-18-20(27-19)21(24-14-23-18)26-12-4-11-25-17-5-2-1-3-6-17/h1-3,5-10,13-14H,4,11-12H2
InChIKeyLADNGXVYMMQLAQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP6.06
Rot. Bonds7

About 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine

6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine (PubChem CID 7630827) has the molecular formula C21H17FN2OS2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine
PubChem CID7630827
Molecular FormulaC21H17FN2OS2
Molecular Weight396.51 g/mol
Exact Mass396.08
IUPAC Name6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine
SMILESFc1ccc(-c2cc3ncnc(SCCCOc4ccccc4)c3s2)cc1
InChIInChI=1S/C21H17FN2OS2/c22-16-9-7-15(8-10-16)19-13-18-20(27-19)21(24-14-23-18)26-12-4-11-25-17-5-2-1-3-6-17/h1-3,5-10,13-14H,4,11-12H2
InChIKeyLADNGXVYMMQLAQ-UHFFFAOYSA-N
XLogP6.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 31395575
6-(4-fluorophenyl)-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidine
CID 7251237
N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
CID 7468820
6-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylthieno[3,2-d]pyrimidine
CID 118520700
6-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[3,2-d]pyrimidine
CID 8642556
N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35424416
1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine
CID 7629333
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 17459369
2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate
CID 7129590
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7468825
2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162653678
(4-fluorophenyl)methyl-(6-phenylthieno[3,2-d]pyrimidin-4-yl)diazene
CID 91443491

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine (CID 7630827) is 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine is Fc1ccc(-c2cc3ncnc(SCCCOc4ccccc4)c3s2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine?
The InChIKey is LADNGXVYMMQLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2OS2/c22-16-9-7-15(8-10-16)19-13-18-20(27-19)21(24-14-23-18)26-12-4-11-25-17-5-2-1-3-6-17/h1-3,5-10,13-14H,4,11-12H2.
What are the key properties of 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine?
6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine has a molecular weight of 396.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 7630827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).