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

C26H21N3S — CID 164783347

IUPAC4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[C-]#[N+]c1ccc2c(sc3c(-c4cc(C(C)(C)C)c5ccccc5c4)ncnc32)c1C
InChIInChI=1S/C26H21N3S/c1-15-21(27-5)11-10-19-23-25(30-24(15)19)22(28-14-29-23)17-12-16-8-6-7-9-18(16)20(13-17)26(2,3)4/h6-14H,1-4H3
InChIKeyBNUBGEZVDWYXLN-UHFFFAOYSA-N
MW407.54 g/mol
LogP7.82
Rot. Bonds1

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

4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164783347) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164783347
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[C-]#[N+]c1ccc2c(sc3c(-c4cc(C(C)(C)C)c5ccccc5c4)ncnc32)c1C
InChIInChI=1S/C26H21N3S/c1-15-21(27-5)11-10-19-23-25(30-24(15)19)22(28-14-29-23)17-12-16-8-6-7-9-18(16)20(13-17)26(2,3)4/h6-14H,1-4H3
InChIKeyBNUBGEZVDWYXLN-UHFFFAOYSA-N
XLogP7.82
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383
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)-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
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)-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-butylnaphthalen-2-yl)-9-isocyano-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,7,9,11(16),12,14-hexaene
CID 170679258
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-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (CID 164783347) is 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is [C-]#[N+]c1ccc2c(sc3c(-c4cc(C(C)(C)C)c5ccccc5c4)ncnc32)c1C.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BNUBGEZVDWYXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-15-21(27-5)11-10-19-23-25(30-24(15)19)22(28-14-29-23)17-12-16-8-6-7-9-18(16)20(13-17)26(2,3)4/h6-14H,1-4H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 407.54 g/mol, XLogP of 7.82, 1 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-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164783347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).