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

C22H21ClN4OS — CID 135290597

IUPAC5-[(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
SMILESCc1c(C#CCCCO)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C22H21ClN4OS/c1-13-18(7-5-4-6-12-28)29-22-19(13)20(16-8-10-17(23)11-9-16)24-14(2)21-26-25-15(3)27(21)22/h8-11,14,28H,4,6,12H2,1-3H3/t14-/m0/s1
InChIKeyZECXVAZMFCEGPO-AWEZNQCLSA-N
MW424.96 g/mol
LogP4.64
Rot. Bonds3

About 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

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 (PubChem CID 135290597) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID135290597
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name5-[(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
SMILESCc1c(C#CCCCO)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C22H21ClN4OS/c1-13-18(7-5-4-6-12-28)29-22-19(13)20(16-8-10-17(23)11-9-16)24-14(2)21-26-25-15(3)27(21)22/h8-11,14,28H,4,6,12H2,1-3H3/t14-/m0/s1
InChIKeyZECXVAZMFCEGPO-AWEZNQCLSA-N
XLogP4.64
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
(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
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
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
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]acetamide
CID 135290625
N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[(9S)-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]acetamide
CID 172548995
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
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]-N-(2-hydroxyethyl)acetamide
CID 19704974
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
N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-2-[(9S)-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]acetamide
CID 172548764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C#CCCCO)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of 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?
The InChIKey is ZECXVAZMFCEGPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-13-18(7-5-4-6-12-28)29-22-19(13)20(16-8-10-17(23)11-9-16)24-14(2)21-26-25-15(3)27(21)22/h8-11,14,28H,4,6,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.96 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135290597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).