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

C45H42N10O3S4 — CID 162235505

About 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

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 (PubChem CID 162235505) has the molecular formula C45H42N10O3S4 and a molecular weight of 899.17 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162235505
• Molecular Formula: C45H42N10O3S4
• Molecular Weight: 899.17 g/mol
• Exact Mass: 898.23
• IUPAC Name: 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
• SMILES: Cc1nc(-c2nc3sc4c(c3c(=O)[nH]2)CCCS4)[nH]c1C.O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCCC3.O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCCCC3
• InChI: InChI=1S/C16H15N3OS.C15H13N3OS.C14H14N4OS2/c20-15-13-10-6-2-1-3-8-12(10)21-16(13)19-14(18-15)11-7-4-5-9-17-11;19-14-12-9-5-1-2-7-11(9)20-15(12)18-13(17-14)10-6-3-4-8-16-10;1-6-7(2)16-10(15-6)11-17-12(19)9-8-4-3-5-20-14(8)21-13(9)18-11/h4-5,7,9H,1-3,6,8H2,(H,18,19,20);3-4,6,8H,1-2,5,7H2,(H,17,18,19);3-5H2,1-2H3,(H,15,16)(H,17,18,19)
• InChIKey: ZVZQKCSKIDLAFT-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.17
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(-c2nc3sc4c(c3c(=O)[nH]2)CCCS4)[nH]c1C.O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCCC3.O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCCCC3.

What is the InChIKey of 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?

The InChIKey is ZVZQKCSKIDLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS.C15H13N3OS.C14H14N4OS2/c20-15-13-10-6-2-1-3-8-12(10)21-16(13)19-14(18-15)11-7-4-5-9-17-11;19-14-12-9-5-1-2-7-11(9)20-15(12)18-13(17-14)10-6-3-4-8-16-10;1-6-7(2)16-10(15-6)11-17-12(19)9-8-4-3-5-20-14(8)21-13(9)18-11/h4-5,7,9H,1-3,6,8H2,(H,18,19,20);3-4,6,8H,1-2,5,7H2,(H,17,18,19);3-5H2,1-2H3,(H,15,16)(H,17,18,19).

What are the key properties of 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?

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 has a molecular weight of 899.17 g/mol, XLogP of 9.27, 3 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162235505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).