12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C22H15N5S2 — CID 9110595

IUPAC12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESc1cncc(-c2nc(Sc3ncnc4sc5c(c34)CCC5)c3ccccc3n2)c1
InChIInChI=1S/C22H15N5S2/c1-2-8-16-14(6-1)20(27-19(26-16)13-5-4-10-23-11-13)29-22-18-15-7-3-9-17(15)28-21(18)24-12-25-22/h1-2,4-6,8,10-12H,3,7,9H2
InChIKeyNNFMCCNJHLJVEC-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.34
Rot. Bonds3

About 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 9110595) has the molecular formula C22H15N5S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID9110595
Molecular FormulaC22H15N5S2
Molecular Weight413.53 g/mol
Exact Mass413.08
IUPAC Name12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESc1cncc(-c2nc(Sc3ncnc4sc5c(c34)CCC5)c3ccccc3n2)c1
InChIInChI=1S/C22H15N5S2/c1-2-8-16-14(6-1)20(27-19(26-16)13-5-4-10-23-11-13)29-22-18-15-7-3-9-17(15)28-21(18)24-12-25-22/h1-2,4-6,8,10-12H,3,7,9H2
InChIKeyNNFMCCNJHLJVEC-UHFFFAOYSA-N
XLogP5.34
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene with MolForge

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Related Compounds

2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 29106806
3-tert-butyl-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369608
4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline
CID 26036819
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275310
4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
10-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30226027
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
12-[(3-phenoxyphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2439047
N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 1176281
N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133374764
(2R)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 122051892

Frequently Asked Questions

What is the IUPAC name of 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 9110595) is 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is c1cncc(-c2nc(Sc3ncnc4sc5c(c34)CCC5)c3ccccc3n2)c1.
What is the InChIKey of 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is NNFMCCNJHLJVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5S2/c1-2-8-16-14(6-1)20(27-19(26-16)13-5-4-10-23-11-13)29-22-18-15-7-3-9-17(15)28-21(18)24-12-25-22/h1-2,4-6,8,10-12H,3,7,9H2.
What are the key properties of 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 413.53 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 9110595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).