2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one

C28H34N4OS2 — CID 2440477

IUPAC2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one
SMILESCc1ccc(Nc2nc(CSc3nc4ccccc4c(=O)n3CCCCCCC(C)C)cs2)cc1
InChIInChI=1S/C28H34N4OS2/c1-20(2)10-6-4-5-9-17-32-26(33)24-11-7-8-12-25(24)31-28(32)35-19-23-18-34-27(30-23)29-22-15-13-21(3)14-16-22/h7-8,11-16,18,20H,4-6,9-10,17,19H2,1-3H3,(H,29,30)
InChIKeyCUJKHURJMDNQAR-UHFFFAOYSA-N
MW506.74 g/mol
LogP7.80
Rot. Bonds12

About 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one

2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one (PubChem CID 2440477) has the molecular formula C28H34N4OS2 and a molecular weight of 506.74 g/mol. Its IUPAC name is 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one
PubChem CID2440477
Molecular FormulaC28H34N4OS2
Molecular Weight506.74 g/mol
Exact Mass506.22
IUPAC Name2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one
SMILESCc1ccc(Nc2nc(CSc3nc4ccccc4c(=O)n3CCCCCCC(C)C)cs2)cc1
InChIInChI=1S/C28H34N4OS2/c1-20(2)10-6-4-5-9-17-32-26(33)24-11-7-8-12-25(24)31-28(32)35-19-23-18-34-27(30-23)29-22-15-13-21(3)14-16-22/h7-8,11-16,18,20H,4-6,9-10,17,19H2,1-3H3,(H,29,30)
InChIKeyCUJKHURJMDNQAR-UHFFFAOYSA-N
XLogP7.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one?
The IUPAC name of 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one (CID 2440477) is 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one.
What is the SMILES notation for 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one?
The canonical SMILES for 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one is Cc1ccc(Nc2nc(CSc3nc4ccccc4c(=O)n3CCCCCCC(C)C)cs2)cc1.
What is the InChIKey of 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one?
The InChIKey is CUJKHURJMDNQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4OS2/c1-20(2)10-6-4-5-9-17-32-26(33)24-11-7-8-12-25(24)31-28(32)35-19-23-18-34-27(30-23)29-22-15-13-21(3)14-16-22/h7-8,11-16,18,20H,4-6,9-10,17,19H2,1-3H3,(H,29,30).
What are the key properties of 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one?
2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one has a molecular weight of 506.74 g/mol, XLogP of 7.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one is sourced from PubChem (CID 2440477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).