13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

C17H19N3O2S2 — CID 1306673

IUPAC13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3
InChIInChI=1S/C17H19N3O2S2/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-17-20(16)10-11(23-17)9-19-5-7-22-8-6-19/h10H,1-9H2
InChIKeyCVEXCQRTGUXYCE-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.68
Rot. Bonds2

About 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (PubChem CID 1306673) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.

Molecular Properties

Compound Name13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
PubChem CID1306673
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3
InChIInChI=1S/C17H19N3O2S2/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-17-20(16)10-11(23-17)9-19-5-7-22-8-6-19/h10H,1-9H2
InChIKeyCVEXCQRTGUXYCE-UHFFFAOYSA-N
XLogP2.68
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 674097
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-(4-morpholinylmethyl)-
CID 210054
3-(2-hydroxyethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2793577
3-allyl-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1123742
1,2,3,4,7,8,9,10-Octahydro-12H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidin-12-one
CID 621369
ethyl (4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetate
CID 341388
3-Methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 649357
[(3-Cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 658258
(4-Oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 772904
6-Methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-3-hydrothiopheno[2,3-d]pyrim idin-4-one
CID 1192600
2-{[2-(4-Morpholinyl)-2-oxoethyl]thio}-5-phenylthieno[2,3-d]pyrimidin-4-ol
CID 2222282

Frequently Asked Questions

What is the IUPAC name of 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The IUPAC name of 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (CID 1306673) is 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.
What is the SMILES notation for 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The canonical SMILES for 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is O=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3.
What is the InChIKey of 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The InChIKey is CVEXCQRTGUXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-17-20(16)10-11(23-17)9-19-5-7-22-8-6-19/h10H,1-9H2.
What are the key properties of 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one has a molecular weight of 361.49 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(morpholin-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is sourced from PubChem (CID 1306673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).