2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one

C21H27N5O3S3 — CID 4314699

About 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one

2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one (PubChem CID 4314699) has the molecular formula C21H27N5O3S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one
• PubChem CID: 4314699
• Molecular Formula: C21H27N5O3S3
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.13
• IUPAC Name: 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one
• SMILES: CCC1(C)Cc2c(sc3nc(SC)n4c(SC(C)C(=O)N5CCOCC5)nnc4c23)CO1
• InChI: InChI=1S/C21H27N5O3S3/c1-5-21(3)10-13-14(11-29-21)32-17-15(13)16-23-24-20(26(16)19(22-17)30-4)31-12(2)18(27)25-6-8-28-9-7-25/h12H,5-11H2,1-4H3
• InChIKey: AGCUMSWCEQBUOK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 81.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one?

The IUPAC name of 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one (CID 4314699) is 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one.

What is the SMILES notation for 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one?

The canonical SMILES for 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one is CCC1(C)Cc2c(sc3nc(SC)n4c(SC(C)C(=O)N5CCOCC5)nnc4c23)CO1.

What is the InChIKey of 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one?

The InChIKey is AGCUMSWCEQBUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S3/c1-5-21(3)10-13-14(11-29-21)32-17-15(13)16-23-24-20(26(16)19(22-17)30-4)31-12(2)18(27)25-6-8-28-9-7-25/h12H,5-11H2,1-4H3.

What are the key properties of 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one?

2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one has a molecular weight of 493.68 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-ylpropan-1-one is sourced from PubChem (CID 4314699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).