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3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C35H20N4S — CID 134361451

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C35H20N4S/c1-2-10-21(11-3-1)32-24-14-6-8-16-27(24)37-35(38-32)39-28-18-19-36-20-26(28)30-22-12-4-5-13-23(22)31-25-15-7-9-17-29(25)40-34(31)33(30)39/h1-20H
InChIKeyQMFHVSWDDCOCKJ-UHFFFAOYSA-N
MW528.64 g/mol
LogP9.31
Rot. Bonds2

About 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 134361451) has the molecular formula C35H20N4S and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
PubChem CID134361451
Molecular FormulaC35H20N4S
Molecular Weight528.64 g/mol
Exact Mass528.14
IUPAC Name3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C35H20N4S/c1-2-10-21(11-3-1)32-24-14-6-8-16-27(24)37-35(38-32)39-28-18-19-36-20-26(28)30-22-12-4-5-13-23(22)31-25-15-7-9-17-29(25)40-34(31)33(30)39/h1-20H
InChIKeyQMFHVSWDDCOCKJ-UHFFFAOYSA-N
XLogP9.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 134361451) is 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is c1ccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1.
What is the InChIKey of 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The InChIKey is QMFHVSWDDCOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4S/c1-2-10-21(11-3-1)32-24-14-6-8-16-27(24)37-35(38-32)39-28-18-19-36-20-26(28)30-22-12-4-5-13-23(22)31-25-15-7-9-17-29(25)40-34(31)33(30)39/h1-20H.
What are the key properties of 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 528.64 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134361451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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