(14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C19H26N4OS3 — CID 1384451

About (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

(14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 1384451) has the molecular formula C19H26N4OS3 and a molecular weight of 422.65 g/mol. Its IUPAC name is (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

• Compound Name: (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• PubChem CID: 1384451
• Molecular Formula: C19H26N4OS3
• Molecular Weight: 422.65 g/mol
• Exact Mass: 422.13
• IUPAC Name: (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• SMILES: CSc1nc2sc3c(c2c2nnc(SCCC(C)C)n12)C[C@H](C(C)C)OC3
• InChI: InChI=1S/C19H26N4OS3/c1-10(2)6-7-26-19-22-21-16-15-12-8-13(11(3)4)24-9-14(12)27-17(15)20-18(25-5)23(16)19/h10-11,13H,6-9H2,1-5H3/t13-/m1/s1
• InChIKey: HEIYRINWULZGJY-CYBMUJFWSA-N
• XLogP: 5.30
• TPSA: 52.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The IUPAC name of (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 1384451) is (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

What is the SMILES notation for (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The canonical SMILES for (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CSc1nc2sc3c(c2c2nnc(SCCC(C)C)n12)C[C@H](C(C)C)OC3.

What is the InChIKey of (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The InChIKey is HEIYRINWULZGJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N4OS3/c1-10(2)6-7-26-19-22-21-16-15-12-8-13(11(3)4)24-9-14(12)27-17(15)20-18(25-5)23(16)19/h10-11,13H,6-9H2,1-5H3/t13-/m1/s1.

What are the key properties of (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

(14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 422.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 1384451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).