7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-1-ynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C30H24ClN5S — CID 14851891

IUPAC7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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#CCn3c4c(c5ccccc53)CCCC4)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C30H24ClN5S/c1-19-33-34-28-18-32-29(23-12-2-5-13-25(23)31)24-17-20(37-30(24)36(19)28)9-8-16-35-26-14-6-3-10-21(26)22-11-4-7-15-27(22)35/h2-3,5-6,10,12-14,17H,4,7,11,15-16,18H2,1H3
InChIKeyAJAUSFIERKQXFW-UHFFFAOYSA-N
MW522.08 g/mol
LogP6.53
Rot. Bonds2

About 7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-1-ynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851891) has the molecular formula C30H24ClN5S and a molecular weight of 522.08 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-1-ynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14851891
Molecular FormulaC30H24ClN5S
Molecular Weight522.08 g/mol
Exact Mass521.14
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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#CCn3c4c(c5ccccc53)CCCC4)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C30H24ClN5S/c1-19-33-34-28-18-32-29(23-12-2-5-13-25(23)31)24-17-20(37-30(24)36(19)28)9-8-16-35-26-14-6-3-10-21(26)22-11-4-7-15-27(22)35/h2-3,5-6,10,12-14,17H,4,7,11,15-16,18H2,1H3
InChIKeyAJAUSFIERKQXFW-UHFFFAOYSA-N
XLogP6.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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

7-(2-Chlorophenyl)-4-(3-indazol-1-ylprop-1-ynyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851865
1-[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]-3-methylbenzimidazol-2-one
CID 14851876
1-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-3-phenyl-1,3-dihydro-benzoimidazol-2-one
CID 14851887
1-[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]-3H-indol-2-one
CID 14851861
4-[3-(Benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851862
1-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-1H-quinolin-2-one
CID 14851873
4-(3-Carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851878
4-(2-Chloro-phenyl)-9-methyl-2-pyridin-2-ylethynyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 14851905
4-(2-Chloro-phenyl)-9-methyl-2-phenylethynyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 14851906
7-(2-Chlorophenyl)-13-methyl-4-(2-naphthalen-1-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851930
3-[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]-1H-benzimidazol-2-one
CID 44273479
4-[2-(4-Butylphenyl)ethynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084140

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-1-ynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851891) is 7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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#CCn3c4c(c5ccccc53)CCCC4)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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 AJAUSFIERKQXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5S/c1-19-33-34-28-18-32-29(23-12-2-5-13-25(23)31)24-17-20(37-30(24)36(19)28)9-8-16-35-26-14-6-3-10-21(26)22-11-4-7-15-27(22)35/h2-3,5-6,10,12-14,17H,4,7,11,15-16,18H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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 522.08 g/mol, XLogP of 6.53, 2 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-(1,2,3,4-tetrahydrocarbazol-9-yl)prop-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 14851891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).