2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone

C26H21N5OS3 — CID 3197571

About 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone

2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 3197571) has the molecular formula C26H21N5OS3 and a molecular weight of 515.69 g/mol. Its IUPAC name is 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

• Compound Name: 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone
• PubChem CID: 3197571
• Molecular Formula: C26H21N5OS3
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.09
• IUPAC Name: 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone
• SMILES: Cc1nc2sc3c(c2c2nnc(SCC(=O)N4c5ccccc5Sc5ccccc54)n12)CCCC3
• InChI: InChI=1S/C26H21N5OS3/c1-15-27-25-23(16-8-2-5-11-19(16)35-25)24-28-29-26(30(15)24)33-14-22(32)31-17-9-3-6-12-20(17)34-21-13-7-4-10-18(21)31/h3-4,6-7,9-10,12-13H,2,5,8,11,14H2,1H3
• InChIKey: ZRZRVEKYFWVQBT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 63.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone?

The IUPAC name of 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 3197571) is 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

What is the SMILES notation for 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone?

The canonical SMILES for 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone is Cc1nc2sc3c(c2c2nnc(SCC(=O)N4c5ccccc5Sc5ccccc54)n12)CCCC3.

What is the InChIKey of 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone?

The InChIKey is ZRZRVEKYFWVQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS3/c1-15-27-25-23(16-8-2-5-11-19(16)35-25)24-28-29-26(30(15)24)33-14-22(32)31-17-9-3-6-12-20(17)34-21-13-7-4-10-18(21)31/h3-4,6-7,9-10,12-13H,2,5,8,11,14H2,1H3.

What are the key properties of 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone?

2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 515.69 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 3197571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).