3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide

C22H18N2OS2 — CID 3680194

IUPAC3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide
SMILESO=C(CCSc1ccccc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C22H18N2OS2/c25-19(11-12-26-16-6-2-1-3-7-16)23-22-24-21-17-8-4-5-14-9-10-15(20(14)17)13-18(21)27-22/h1-8,13H,9-12H2,(H,23,24,25)
InChIKeyRJWKBNMGIGNVNJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.67
Rot. Bonds5

About 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide

3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide (PubChem CID 3680194) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide
PubChem CID3680194
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC Name3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide
SMILESO=C(CCSc1ccccc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C22H18N2OS2/c25-19(11-12-26-16-6-2-1-3-7-16)23-22-24-21-17-8-4-5-14-9-10-15(20(14)17)13-18(21)27-22/h1-8,13H,9-12H2,(H,23,24,25)
InChIKeyRJWKBNMGIGNVNJ-UHFFFAOYSA-N
XLogP5.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
The IUPAC name of 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide (CID 3680194) is 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide is O=C(CCSc1ccccc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1.
What is the InChIKey of 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
The InChIKey is RJWKBNMGIGNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c25-19(11-12-26-16-6-2-1-3-7-16)23-22-24-21-17-8-4-5-14-9-10-15(20(14)17)13-18(21)27-22/h1-8,13H,9-12H2,(H,23,24,25).
What are the key properties of 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide has a molecular weight of 390.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide is sourced from PubChem (CID 3680194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).