12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C32H21N7O4S2 — CID 142506730

IUPAC12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(C4Cc5c(sc6nc(-c7ccccn7)[nH]c(=O)c56)CN4)c4c3OCO4)csc12
InChIInChI=1S/C32H21N7O4S2/c40-30-23-17-11-21(35-12-22(17)45-32(23)39-29(37-30)20-6-2-4-10-34-20)16-8-7-15(25-26(16)43-14-42-25)18-13-44-27-24(18)36-28(38-31(27)41)19-5-1-3-9-33-19/h1-10,13,21,35H,11-12,14H2,(H,36,38,41)(H,37,39,40)
InChIKeyNXLHNQXDSDXVCA-UHFFFAOYSA-N
MW631.70 g/mol
LogP5.19
Rot. Bonds4

About 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 142506730) has the molecular formula C32H21N7O4S2 and a molecular weight of 631.70 g/mol. Its IUPAC name is 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID142506730
Molecular FormulaC32H21N7O4S2
Molecular Weight631.70 g/mol
Exact Mass631.11
IUPAC Name12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(C4Cc5c(sc6nc(-c7ccccn7)[nH]c(=O)c56)CN4)c4c3OCO4)csc12
InChIInChI=1S/C32H21N7O4S2/c40-30-23-17-11-21(35-12-22(17)45-32(23)39-29(37-30)20-6-2-4-10-34-20)16-8-7-15(25-26(16)43-14-42-25)18-13-44-27-24(18)36-28(38-31(27)41)19-5-1-3-9-33-19/h1-10,13,21,35H,11-12,14H2,(H,36,38,41)(H,37,39,40)
InChIKeyNXLHNQXDSDXVCA-UHFFFAOYSA-N
XLogP5.19
TPSA147.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 162328198
7-(2,4-difluorophenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429806
7-piperidin-1-ium-4-yl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 147185081
7-(4-methoxy-2,5-dimethylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429786
7-[4-amino-3-(methylamino)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 142506735
7-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429426
ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 142506738
5-(4,5-dimethyl-1H-imidazol-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2-pyridin-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5-pyridin-2-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 162235505
4-oxo-N-(2-phenylethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide
CID 137223319
tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)
CID 157288541
6-methyl-2-pyridin-2-yl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888998
2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde
CID 137429876

Frequently Asked Questions

What is the IUPAC name of 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 142506730) is 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(C4Cc5c(sc6nc(-c7ccccn7)[nH]c(=O)c56)CN4)c4c3OCO4)csc12.
What is the InChIKey of 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is NXLHNQXDSDXVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N7O4S2/c40-30-23-17-11-21(35-12-22(17)45-32(23)39-29(37-30)20-6-2-4-10-34-20)16-8-7-15(25-26(16)43-14-42-25)18-13-44-27-24(18)36-28(38-31(27)41)19-5-1-3-9-33-19/h1-10,13,21,35H,11-12,14H2,(H,36,38,41)(H,37,39,40).
What are the key properties of 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 631.70 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 142506730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).