4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C25H30ClN5OS — CID 2266606

IUPAC4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cc(OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)c(C(C)C)cc1Cl
InChIInChI=1S/C25H30ClN5OS/c1-13(2)15-9-17(26)14(3)8-18(15)32-11-19-28-22-20-16-10-24(4,5)30-25(6,7)21(16)33-23(20)27-12-31(22)29-19/h8-9,12-13,30H,10-11H2,1-7H3
InChIKeyUMSWMXSJYALJMA-UHFFFAOYSA-N
MW484.07 g/mol
LogP6.16
Rot. Bonds4

About 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 2266606) has the molecular formula C25H30ClN5OS and a molecular weight of 484.07 g/mol. Its IUPAC name is 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID2266606
Molecular FormulaC25H30ClN5OS
Molecular Weight484.07 g/mol
Exact Mass483.19
IUPAC Name4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cc(OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)c(C(C)C)cc1Cl
InChIInChI=1S/C25H30ClN5OS/c1-13(2)15-9-17(26)14(3)8-18(15)32-11-19-28-22-20-16-10-24(4,5)30-25(6,7)21(16)33-23(20)27-12-31(22)29-19/h8-9,12-13,30H,10-11H2,1-7H3
InChIKeyUMSWMXSJYALJMA-UHFFFAOYSA-N
XLogP6.16
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 2266606) is 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1cc(OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)c(C(C)C)cc1Cl.
What is the InChIKey of 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is UMSWMXSJYALJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5OS/c1-13(2)15-9-17(26)14(3)8-18(15)32-11-19-28-22-20-16-10-24(4,5)30-25(6,7)21(16)33-23(20)27-12-31(22)29-19/h8-9,12-13,30H,10-11H2,1-7H3.
What are the key properties of 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 484.07 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 2266606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).