4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine

C28H27FN2S — CID 176623383

IUPAC4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1c(CCCF)ccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12
InChIInChI=1S/C28H27FN2S/c1-17-18(9-7-13-29)11-12-22-25-27(32-26(17)22)24(30-16-31-25)20-14-19-8-5-6-10-21(19)23(15-20)28(2,3)4/h5-6,8,10-12,14-16H,7,9,13H2,1-4H3
InChIKeyRAPBTJVOFCPEEW-UHFFFAOYSA-N
MW442.60 g/mol
LogP8.17
Rot. Bonds4

About 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine

4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 176623383) has the molecular formula C28H27FN2S and a molecular weight of 442.60 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID176623383
Molecular FormulaC28H27FN2S
Molecular Weight442.60 g/mol
Exact Mass442.19
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1c(CCCF)ccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12
InChIInChI=1S/C28H27FN2S/c1-17-18(9-7-13-29)11-12-22-25-27(32-26(17)22)24(30-16-31-25)20-14-19-8-5-6-10-21(19)23(15-20)28(2,3)4/h5-6,8,10-12,14-16H,7,9,13H2,1-4H3
InChIKeyRAPBTJVOFCPEEW-UHFFFAOYSA-N
XLogP8.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
4-(4-tert-butylnaphthalen-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine
CID 163493015
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,8-pentamethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678824
15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 168816028
15-(4-tert-butylnaphthalen-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene
CID 171581251
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine
CID 171578898
4-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dimethyl-1-benzosilol-5-yl)-7-methylthieno[3,2-d]pyrimidine
CID 176748895
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
4-(4-tert-butylnaphthalen-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidine
CID 153428560
4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine
CID 163430215
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
CID 169302104
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (CID 176623383) is 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is Cc1c(CCCF)ccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RAPBTJVOFCPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2S/c1-17-18(9-7-13-29)11-12-22-25-27(32-26(17)22)24(30-16-31-25)20-14-19-8-5-6-10-21(19)23(15-20)28(2,3)4/h5-6,8,10-12,14-16H,7,9,13H2,1-4H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 442.60 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 176623383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).