6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

C24H23N5S2 — CID 1391153

IUPAC6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCC(C)c1nc2sc3c(ncn4c(SCc5ccccc5)nnc34)c2c2c1CCCC2
InChIInChI=1S/C24H23N5S2/c1-14(2)19-17-11-7-6-10-16(17)18-20-21(31-23(18)26-19)22-27-28-24(29(22)13-25-20)30-12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3
InChIKeyVLFQACDKILPSLI-UHFFFAOYSA-N
MW445.62 g/mol
LogP6.18
Rot. Bonds4

About 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (PubChem CID 1391153) has the molecular formula C24H23N5S2 and a molecular weight of 445.62 g/mol. Its IUPAC name is 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.

Molecular Properties

Compound Name6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
PubChem CID1391153
Molecular FormulaC24H23N5S2
Molecular Weight445.62 g/mol
Exact Mass445.14
IUPAC Name6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCC(C)c1nc2sc3c(ncn4c(SCc5ccccc5)nnc34)c2c2c1CCCC2
InChIInChI=1S/C24H23N5S2/c1-14(2)19-17-11-7-6-10-16(17)18-20-21(31-23(18)26-19)22-27-28-24(29(22)13-25-20)30-12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3
InChIKeyVLFQACDKILPSLI-UHFFFAOYSA-N
XLogP6.18
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The IUPAC name of 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (CID 1391153) is 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.
What is the SMILES notation for 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The canonical SMILES for 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is CC(C)c1nc2sc3c(ncn4c(SCc5ccccc5)nnc34)c2c2c1CCCC2.
What is the InChIKey of 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The InChIKey is VLFQACDKILPSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S2/c1-14(2)19-17-11-7-6-10-16(17)18-20-21(31-23(18)26-19)22-27-28-24(29(22)13-25-20)30-12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene has a molecular weight of 445.62 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-14-propan-2-yl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is sourced from PubChem (CID 1391153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).