2-[(7-cyclopropyl-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-morpholin-4-ylethanone

C20H23N5O2S2 — CID 1440061

About 2-[(7-cyclopropyl-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-morpholin-4-ylethanone

2-[(7-cyclopropyl-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-morpholin-4-ylethanone (PubChem CID 1440061) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(7-cyclopropyl-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-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(7-cyclopropyl-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-morpholin-4-ylethanone
• PubChem CID: 1440061
• Molecular Formula: C20H23N5O2S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.13
• IUPAC Name: 2-[(7-cyclopropyl-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-morpholin-4-ylethanone
• SMILES: O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)N1CCOCC1
• InChI: InChI=1S/C20H23N5O2S2/c26-15(24-7-9-27-10-8-24)11-28-20-23-22-18-16-13-3-1-2-4-14(13)29-19(16)21-17(25(18)20)12-5-6-12/h12H,1-11H2
• InChIKey: ONPUZMKIAMEAAY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 72.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyclopropyl-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-morpholin-4-ylethanone?

The IUPAC name of 2-[(7-cyclopropyl-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-morpholin-4-ylethanone (CID 1440061) is 2-[(7-cyclopropyl-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-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(7-cyclopropyl-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-morpholin-4-ylethanone?

The canonical SMILES for 2-[(7-cyclopropyl-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-morpholin-4-ylethanone is O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)N1CCOCC1.

What is the InChIKey of 2-[(7-cyclopropyl-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-morpholin-4-ylethanone?

The InChIKey is ONPUZMKIAMEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c26-15(24-7-9-27-10-8-24)11-28-20-23-22-18-16-13-3-1-2-4-14(13)29-19(16)21-17(25(18)20)12-5-6-12/h12H,1-11H2.

What are the key properties of 2-[(7-cyclopropyl-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-morpholin-4-ylethanone?

2-[(7-cyclopropyl-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-morpholin-4-ylethanone has a molecular weight of 429.57 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-cyclopropyl-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-morpholin-4-ylethanone is sourced from PubChem (CID 1440061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).