(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C22H16N4OS — CID 171542335

IUPAC(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC#Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccn1
InChIInChI=1S/C22H16N4OS/c1-3-14-10-13(8-9-23-14)16-5-4-15-17(26-16)6-7-18-19(15)20-21(28-18)22(27)25-12(2)11-24-20/h1,4-10,12,24H,11H2,2H3,(H,25,27)/t12-/m1/s1
InChIKeyJWDHKFRHTPOZEQ-GFCCVEGCSA-N
MW384.46 g/mol
LogP4.04
Rot. Bonds1

About (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171542335) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID171542335
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC#Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccn1
InChIInChI=1S/C22H16N4OS/c1-3-14-10-13(8-9-23-14)16-5-4-15-17(26-16)6-7-18-19(15)20-21(28-18)22(27)25-12(2)11-24-20/h1,4-10,12,24H,11H2,2H3,(H,25,27)/t12-/m1/s1
InChIKeyJWDHKFRHTPOZEQ-GFCCVEGCSA-N
XLogP4.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171542335) is (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C#Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccn1.
What is the InChIKey of (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is JWDHKFRHTPOZEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-3-14-10-13(8-9-23-14)16-5-4-15-17(26-16)6-7-18-19(15)20-21(28-18)22(27)25-12(2)11-24-20/h1,4-10,12,24H,11H2,2H3,(H,25,27)/t12-/m1/s1.
What are the key properties of (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 384.46 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171542335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).