7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C24H17ClN4OS — CID 14851881

IUPAC7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#CCOc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C24H17ClN4OS/c1-16-27-28-22-15-26-23(19-11-5-6-12-21(19)25)20-14-18(31-24(20)29(16)22)10-7-13-30-17-8-3-2-4-9-17/h2-6,8-9,11-12,14H,13,15H2,1H3
InChIKeyQQLZIESJNHPHFT-UHFFFAOYSA-N
MW444.95 g/mol
LogP5.07
Rot. Bonds3

About 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851881) has the molecular formula C24H17ClN4OS and a molecular weight of 444.95 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14851881
Molecular FormulaC24H17ClN4OS
Molecular Weight444.95 g/mol
Exact Mass444.08
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#CCOc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C24H17ClN4OS/c1-16-27-28-22-15-26-23(19-11-5-6-12-21(19)25)20-14-18(31-24(20)29(16)22)10-7-13-30-17-8-3-2-4-9-17/h2-6,8-9,11-12,14H,13,15H2,1H3
InChIKeyQQLZIESJNHPHFT-UHFFFAOYSA-N
XLogP5.07
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-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

Rocepafant
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BN 50739
CID 115002
4-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
CID 14851869
6-Chloro-4-{3-[4-(2-chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-4H-benzo[1,4]oxazin-3-one
CID 14851884
4-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-7-fluoro-1,4-benzoxazin-3-one
CID 14851890
4-(2-Chloro-phenyl)-9-methyl-2-[3-(pyridin-3-yloxy)-prop-1-ynyl]-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 44273429
7-(2-Chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084150
7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084151
7-(2-Chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084160
7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084161
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-(4-phenoxyphenyl)-
CID 3076784
US11186588, Example 34
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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-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-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851881) is 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-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-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-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-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(C#CCOc3ccccc3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is QQLZIESJNHPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4OS/c1-16-27-28-22-15-26-23(19-11-5-6-12-21(19)25)20-14-18(31-24(20)29(16)22)10-7-13-30-17-8-3-2-4-9-17/h2-6,8-9,11-12,14H,13,15H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-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 444.95 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-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 14851881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).