2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde

C21H20N4OS2 — CID 137141138

IUPAC2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde
SMILESCN1CCc2nc3sc4c(c3cc2C1)NC4=Nc1sc2c(c1C=O)CCCC2
InChIInChI=1S/C21H20N4OS2/c1-25-7-6-15-11(9-25)8-13-17-18(28-20(13)22-15)19(23-17)24-21-14(10-26)12-4-2-3-5-16(12)27-21/h8,10H,2-7,9H2,1H3,(H,23,24)
InChIKeyWGUDRBXGQWCIBP-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.54
Rot. Bonds2

About 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde

2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde (PubChem CID 137141138) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde
PubChem CID137141138
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde
SMILESCN1CCc2nc3sc4c(c3cc2C1)NC4=Nc1sc2c(c1C=O)CCCC2
InChIInChI=1S/C21H20N4OS2/c1-25-7-6-15-11(9-25)8-13-17-18(28-20(13)22-15)19(23-17)24-21-14(10-26)12-4-2-3-5-16(12)27-21/h8,10H,2-7,9H2,1H3,(H,23,24)
InChIKeyWGUDRBXGQWCIBP-UHFFFAOYSA-N
XLogP4.54
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde (CID 137141138) is 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde is CN1CCc2nc3sc4c(c3cc2C1)NC4=Nc1sc2c(c1C=O)CCCC2.
What is the InChIKey of 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde?
The InChIKey is WGUDRBXGQWCIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-25-7-6-15-11(9-25)8-13-17-18(28-20(13)22-15)19(23-17)24-21-14(10-26)12-4-2-3-5-16(12)27-21/h8,10H,2-7,9H2,1H3,(H,23,24).
What are the key properties of 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde?
2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde has a molecular weight of 408.55 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 137141138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).