N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine

C19H20ClN5O2S — CID 135171568

IUPACN-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCCc1nnc2n1CCOc1ncc(N(C)Sc3cc(Cl)ccc3OC)cc1-2
InChIInChI=1S/C19H20ClN5O2S/c1-4-17-22-23-18-14-10-13(11-21-19(14)27-8-7-25(17)18)24(2)28-16-9-12(20)5-6-15(16)26-3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyWICAWQMFAOIALT-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.10
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine

N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine (PubChem CID 135171568) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
PubChem CID135171568
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCCc1nnc2n1CCOc1ncc(N(C)Sc3cc(Cl)ccc3OC)cc1-2
InChIInChI=1S/C19H20ClN5O2S/c1-4-17-22-23-18-14-10-13(11-21-19(14)27-8-7-25(17)18)24(2)28-16-9-12(20)5-6-15(16)26-3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyWICAWQMFAOIALT-UHFFFAOYSA-N
XLogP4.10
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine (CID 135171568) is N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine is CCc1nnc2n1CCOc1ncc(N(C)Sc3cc(Cl)ccc3OC)cc1-2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The InChIKey is WICAWQMFAOIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-4-17-22-23-18-14-10-13(11-21-19(14)27-8-7-25(17)18)24(2)28-16-9-12(20)5-6-15(16)26-3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine has a molecular weight of 417.92 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)sulfanyl-5-ethyl-N-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine is sourced from PubChem (CID 135171568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).