7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C23H18ClN5S — CID 159878622

IUPAC7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cccn2C)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C23H18ClN5S/c1-14-19(11-10-18-5-4-12-28(18)3)30-23-21(14)22(16-6-8-17(24)9-7-16)25-13-20-27-26-15(2)29(20)23/h4-9,12H,13H2,1-3H3
InChIKeyIEFQAWRNJOEQIF-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.69
Rot. Bonds1

About 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 159878622) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID159878622
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cccn2C)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C23H18ClN5S/c1-14-19(11-10-18-5-4-12-28(18)3)30-23-21(14)22(16-6-8-17(24)9-7-16)25-13-20-27-26-15(2)29(20)23/h4-9,12H,13H2,1-3H3
InChIKeyIEFQAWRNJOEQIF-UHFFFAOYSA-N
XLogP4.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Related Compounds

7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 135299929
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine
CID 134359416
7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144546976
acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
CID 144853678
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
CID 142573252
7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide
CID 156823857
4-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-2-(3-fluoro-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 158495424
ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
CID 145320281
4-[1-[2-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]ethyl]piperidin-4-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 139431584

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 159878622) is 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1c(C#Cc2cccn2C)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is IEFQAWRNJOEQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5S/c1-14-19(11-10-18-5-4-12-28(18)3)30-23-21(14)22(16-6-8-17(24)9-7-16)25-13-20-27-26-15(2)29(20)23/h4-9,12H,13H2,1-3H3.
What are the key properties of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 431.95 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 159878622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).