5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C21H20Cl2N4OS3 — CID 3792609

IUPAC5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(Cl)cc5Cl)nnc4c23)CO1
InChIInChI=1S/C21H20Cl2N4OS3/c1-4-21(2)8-13-15(9-28-21)31-18-16(13)17-25-26-20(27(17)19(24-18)29-3)30-10-11-5-6-12(22)7-14(11)23/h5-7H,4,8-10H2,1-3H3
InChIKeyCHAUZQPMMVIJKP-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.90
Rot. Bonds5

About 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 3792609) has the molecular formula C21H20Cl2N4OS3 and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID3792609
Molecular FormulaC21H20Cl2N4OS3
Molecular Weight511.53 g/mol
Exact Mass510.02
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(Cl)cc5Cl)nnc4c23)CO1
InChIInChI=1S/C21H20Cl2N4OS3/c1-4-21(2)8-13-15(9-28-21)31-18-16(13)17-25-26-20(27(17)19(24-18)29-3)30-10-11-5-6-12(22)7-14(11)23/h5-7H,4,8-10H2,1-3H3
InChIKeyCHAUZQPMMVIJKP-UHFFFAOYSA-N
XLogP6.90
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[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 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 3792609) is 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCC1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc(Cl)cc5Cl)nnc4c23)CO1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is CHAUZQPMMVIJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS3/c1-4-21(2)8-13-15(9-28-21)31-18-16(13)17-25-26-20(27(17)19(24-18)29-3)30-10-11-5-6-12(22)7-14(11)23/h5-7H,4,8-10H2,1-3H3.
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 511.53 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 3792609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).