2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

C25H20ClN5O2S — CID 135300007

IUPAC2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C#Cc3cncn3C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C25H20ClN5O2S/c1-13-19(9-8-17-11-28-12-31(17)3)34-25-21(13)23(15-4-6-16(26)7-5-15)29-18(10-20(27)32)24-22(25)14(2)30-33-24/h4-7,11-12,18H,10H2,1-3H3,(H2,27,32)/t18-/m0/s1
InChIKeyHUHLAXUNESETPX-SFHVURJKSA-N
MW489.99 g/mol
LogP4.57
Rot. Bonds3

About 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (PubChem CID 135300007) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
PubChem CID135300007
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C#Cc3cncn3C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C25H20ClN5O2S/c1-13-19(9-8-17-11-28-12-31(17)3)34-25-21(13)23(15-4-6-16(26)7-5-15)29-18(10-20(27)32)24-22(25)14(2)30-33-24/h4-7,11-12,18H,10H2,1-3H3,(H2,27,32)/t18-/m0/s1
InChIKeyHUHLAXUNESETPX-SFHVURJKSA-N
XLogP4.57
TPSA99.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (CID 135300007) is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is Cc1noc2c1-c1sc(C#Cc3cncn3C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The InChIKey is HUHLAXUNESETPX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-13-19(9-8-17-11-28-12-31(17)3)34-25-21(13)23(15-4-6-16(26)7-5-15)29-18(10-20(27)32)24-22(25)14(2)30-33-24/h4-7,11-12,18H,10H2,1-3H3,(H2,27,32)/t18-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide has a molecular weight of 489.99 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 135300007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).