7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine

C28H29N3S — CID 177286120

IUPAC7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc2cc(-c3ncnc4c3sc3cc(CC(C)(C)C)ccc34)cc(C(C)C)c2n1
InChIInChI=1S/C28H29N3S/c1-16(2)22-13-20(12-19-9-7-17(3)31-24(19)22)25-27-26(30-15-29-25)21-10-8-18(11-23(21)32-27)14-28(4,5)6/h7-13,15-16H,14H2,1-6H3
InChIKeyIVCPZZIQZYQIPM-UHFFFAOYSA-N
MW439.63 g/mol
LogP8.08
Rot. Bonds3

About 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine

7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177286120) has the molecular formula C28H29N3S and a molecular weight of 439.63 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177286120
Molecular FormulaC28H29N3S
Molecular Weight439.63 g/mol
Exact Mass439.21
IUPAC Name7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc2cc(-c3ncnc4c3sc3cc(CC(C)(C)C)ccc34)cc(C(C)C)c2n1
InChIInChI=1S/C28H29N3S/c1-16(2)22-13-20(12-19-9-7-17(3)31-24(19)22)25-27-26(30-15-29-25)21-10-8-18(11-23(21)32-27)14-28(4,5)6/h7-13,15-16H,14H2,1-6H3
InChIKeyIVCPZZIQZYQIPM-UHFFFAOYSA-N
XLogP8.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286119
[6-[7-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-2-methylquinolin-8-yl]-trimethylsilane
CID 177286090
7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)
CID 166581913
6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 176865351
4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865278
[4-(8-tert-butyl-2-methylquinolin-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-tris(2-methylpropyl)silane
CID 177286205
[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane
CID 176855201
[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176623417
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-8-methyl-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286101
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
7-(6,7-dimethyl-4-propan-2-ylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylthieno[2,3-c]pyridine
CID 168837332

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 177286120) is 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine is Cc1ccc2cc(-c3ncnc4c3sc3cc(CC(C)(C)C)ccc34)cc(C(C)C)c2n1.
What is the InChIKey of 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IVCPZZIQZYQIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3S/c1-16(2)22-13-20(12-19-9-7-17(3)31-24(19)22)25-27-26(30-15-29-25)21-10-8-18(11-23(21)32-27)14-28(4,5)6/h7-13,15-16H,14H2,1-6H3.
What are the key properties of 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine?
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 439.63 g/mol, XLogP of 8.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177286120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).