(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C23H18ClN5S — CID 159486460

IUPAC(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#CC2=CCN=C2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C23H18ClN5S/c1-13-19(9-4-16-10-11-25-12-16)30-23-20(13)21(17-5-7-18(24)8-6-17)26-14(2)22-28-27-15(3)29(22)23/h5-8,10,12,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyHONFIVWTBMQUMZ-AWEZNQCLSA-N
MW431.95 g/mol
LogP4.87
Rot. Bonds1

About (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 159486460) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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 Name(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID159486460
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#CC2=CCN=C2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C23H18ClN5S/c1-13-19(9-4-16-10-11-25-12-16)30-23-20(13)21(17-5-7-18(24)8-6-17)26-14(2)22-28-27-15(3)29(22)23/h5-8,10,12,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyHONFIVWTBMQUMZ-AWEZNQCLSA-N
XLogP4.87
TPSA55.43 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 ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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

(9S)-4-but-1-ynyl-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 152791875
5-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]pent-4-yn-1-ol
CID 135290597
ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070844
(9R)-7-(4-chlorophenyl)-9-ethyl-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 171650365
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 135290625
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-pentaen-9-amine
CID 19696132
N'-acetyl-2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetohydrazide
CID 135290602
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone
CID 158854697
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 135290645
7-(4-chlorophenyl)-4,5,13-trimethyl-9-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 139520052
2-[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-pentaen-9-yl]ethane-1,1-diol
CID 123715073
2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethanol
CID 171071583

Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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 (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 159486460) is (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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 (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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 (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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#CC2=CCN=C2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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 HONFIVWTBMQUMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18ClN5S/c1-13-19(9-4-16-10-11-25-12-16)30-23-20(13)21(17-5-7-18(24)8-6-17)26-14(2)22-28-27-15(3)29(22)23/h5-8,10,12,14H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2H-pyrrol-4-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 159486460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).