3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C29H17N3S2 — CID 118602157

IUPAC3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESCc1nc(-n2c3ccccc3c3ccc4c5sc6ccccc6c5sc4c32)nc2ccccc12
InChIInChI=1S/C29H17N3S2/c1-16-17-8-2-5-11-22(17)31-29(30-16)32-23-12-6-3-9-18(23)19-14-15-21-26(25(19)32)34-27-20-10-4-7-13-24(20)33-28(21)27/h2-15H,1H3
InChIKeyBEMRLBRQUPYYES-UHFFFAOYSA-N
MW471.61 g/mol
LogP8.62
Rot. Bonds1

About 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 118602157) has the molecular formula C29H17N3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID118602157
Molecular FormulaC29H17N3S2
Molecular Weight471.61 g/mol
Exact Mass471.09
IUPAC Name3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESCc1nc(-n2c3ccccc3c3ccc4c5sc6ccccc6c5sc4c32)nc2ccccc12
InChIInChI=1S/C29H17N3S2/c1-16-17-8-2-5-11-22(17)31-29(30-16)32-23-12-6-3-9-18(23)19-14-15-21-26(25(19)32)34-27-20-10-4-7-13-24(20)33-28(21)27/h2-15H,1H3
InChIKeyBEMRLBRQUPYYES-UHFFFAOYSA-N
XLogP8.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 118602157) is 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is Cc1nc(-n2c3ccccc3c3ccc4c5sc6ccccc6c5sc4c32)nc2ccccc12.
What is the InChIKey of 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is BEMRLBRQUPYYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3S2/c1-16-17-8-2-5-11-22(17)31-29(30-16)32-23-12-6-3-9-18(23)19-14-15-21-26(25(19)32)34-27-20-10-4-7-13-24(20)33-28(21)27/h2-15H,1H3.
What are the key properties of 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 471.61 g/mol, XLogP of 8.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 118602157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).