16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene

C38H21N3S2 — CID 140905624

About 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene

16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene (PubChem CID 140905624) has the molecular formula C38H21N3S2 and a molecular weight of 588.77 g/mol. Its IUPAC name is 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
• PubChem CID: 140905624
• Molecular Formula: C38H21N3S2
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.15
• IUPAC Name: 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5c(ccc6c7ccccc7sc56)cc43)nc3c2sc2ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C38H21N3S2/c1-2-10-22(11-3-1)34-37-35(27-14-6-9-17-33(27)43-37)40-38(39-34)41-30-15-7-4-12-24(30)29-21-28-23(20-31(29)41)18-19-26-25-13-5-8-16-32(25)42-36(26)28/h1-21H/i1D,2D,3D,10D,11D
• InChIKey: VWHMYKIMGQIUCI-PDNVFQDQSA-N
• XLogP: 11.13
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene?

The IUPAC name of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene (CID 140905624) is 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene?

The canonical SMILES for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5c(ccc6c7ccccc7sc56)cc43)nc3c2sc2ccccc23)c([2H])c1[2H].

What is the InChIKey of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene?

The InChIKey is VWHMYKIMGQIUCI-PDNVFQDQSA-N. The full InChI is InChI=1S/C38H21N3S2/c1-2-10-22(11-3-1)34-37-35(27-14-6-9-17-33(27)43-37)40-38(39-34)41-30-15-7-4-12-24(30)29-21-28-23(20-31(29)41)18-19-26-25-13-5-8-16-32(25)42-36(26)28/h1-21H/i1D,2D,3D,10D,11D.

What are the key properties of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene?

16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene has a molecular weight of 588.77 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 140905624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).