3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline

C153H138N38O2S — CID 157236367

IUPAC3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline
SMILESC1=CC2CNCCC2S1.C1=CCC=C1.C1=CCN=C1.C1=Cc2cccnc2C1.C1=NCc2ccccc21.O=c1[nH]cnc2ccccc12.c1ccc(Cc2ncccn2)cc1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2ccnc2c1.c1ccncc1.c1ccnnc1.c1cn2ccnc2cn1.c1cn2ccnc2cn1.c1cnc2nccn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1
InChIInChI=1S/C11H10N2.2C9H7N.C8H6N2O.2C8H6N2.2C8H7N.2C7H6N2.C7H5NO.C7H11NS.4C6H5N3.C6H6.C5H5N.C5H6.3C4H4N2.C4H5N/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;11-8-6-3-1-2-4-7(6)9-5-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;2*1-3-9-4-2-8-6(9)5-7-1;1-2-7-6-8-3-5-9(6)4-1;1-2-6-7-4-5-9(6)8-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-8H,9H2;2*1-7H;1-5H,(H,9,10,11);2*1-6H;1-4,6H,5H2;1-5H,6H2;2*1-6H;1-5H;2,4,6-8H,1,3,5H2;4*1-5H;1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2
InChIKeyAURKQOLEYCPOPF-UHFFFAOYSA-N
MW2573.12 g/mol
LogP28.96
Rot. Bonds2

About 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline

3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline (PubChem CID 157236367) has the molecular formula C153H138N38O2S and a molecular weight of 2573.12 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline
PubChem CID157236367
Molecular FormulaC153H138N38O2S
Molecular Weight2573.12 g/mol
Exact Mass2571.16
IUPAC Name3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline
SMILESC1=CC2CNCCC2S1.C1=CCC=C1.C1=CCN=C1.C1=Cc2cccnc2C1.C1=NCc2ccccc21.O=c1[nH]cnc2ccccc12.c1ccc(Cc2ncccn2)cc1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2ccnc2c1.c1ccncc1.c1ccnnc1.c1cn2ccnc2cn1.c1cn2ccnc2cn1.c1cnc2nccn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1
InChIInChI=1S/C11H10N2.2C9H7N.C8H6N2O.2C8H6N2.2C8H7N.2C7H6N2.C7H5NO.C7H11NS.4C6H5N3.C6H6.C5H5N.C5H6.3C4H4N2.C4H5N/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;11-8-6-3-1-2-4-7(6)9-5-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;2*1-3-9-4-2-8-6(9)5-7-1;1-2-7-6-8-3-5-9(6)4-1;1-2-6-7-4-5-9(6)8-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-8H,9H2;2*1-7H;1-5H,(H,9,10,11);2*1-6H;1-4,6H,5H2;1-5H,6H2;2*1-6H;1-5H;2,4,6-8H,1,3,5H2;4*1-5H;1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2
InChIKeyAURKQOLEYCPOPF-UHFFFAOYSA-N
XLogP28.96
TPSA470.13 Ų
H-Bond Donors2
H-Bond Acceptors40
Rotatable Bonds2
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002573.12
LogP ≤ 528.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1040

Analyze 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline?
The IUPAC name of 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline (CID 157236367) is 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline is C1=CC2CNCCC2S1.C1=CCC=C1.C1=CCN=C1.C1=Cc2cccnc2C1.C1=NCc2ccccc21.O=c1[nH]cnc2ccccc12.c1ccc(Cc2ncccn2)cc1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2ccnc2c1.c1ccncc1.c1ccnnc1.c1cn2ccnc2cn1.c1cn2ccnc2cn1.c1cnc2nccn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline?
The InChIKey is AURKQOLEYCPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2.2C9H7N.C8H6N2O.2C8H6N2.2C8H7N.2C7H6N2.C7H5NO.C7H11NS.4C6H5N3.C6H6.C5H5N.C5H6.3C4H4N2.C4H5N/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;11-8-6-3-1-2-4-7(6)9-5-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;2*1-3-9-4-2-8-6(9)5-7-1;1-2-7-6-8-3-5-9(6)4-1;1-2-6-7-4-5-9(6)8-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-8H,9H2;2*1-7H;1-5H,(H,9,10,11);2*1-6H;1-4,6H,5H2;1-5H,6H2;2*1-6H;1-5H;2,4,6-8H,1,3,5H2;4*1-5H;1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline?
3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline has a molecular weight of 2573.12 g/mol, XLogP of 28.96, 2 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;benzene;1,2-benzoxazole;2-benzylpyrimidine;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;bis(imidazo[1,2-a]pyrazine);bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;quinazoline;3H-quinazolin-4-one;quinoline;quinoxaline is sourced from PubChem (CID 157236367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).