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

C17H16ClN5O2S — CID 135171756

IUPACN-(5-chloro-2-methoxyphenyl)sulfanyl-5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)-c1nnc(C)n1CCO2
InChIInChI=1S/C17H16ClN5O2S/c1-10-20-21-16-13-8-12(9-19-17(13)25-6-5-23(10)16)22-26-15-7-11(18)3-4-14(15)24-2/h3-4,7-9,22H,5-6H2,1-2H3
InChIKeyJIQTUKULADANHK-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.82
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)sulfanyl-5-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-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 135171756) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)sulfanyl-5-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-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
PubChem CID135171756
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)sulfanyl-5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)-c1nnc(C)n1CCO2
InChIInChI=1S/C17H16ClN5O2S/c1-10-20-21-16-13-8-12(9-19-17(13)25-6-5-23(10)16)22-26-15-7-11(18)3-4-14(15)24-2/h3-4,7-9,22H,5-6H2,1-2H3
InChIKeyJIQTUKULADANHK-UHFFFAOYSA-N
XLogP3.82
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-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-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine (CID 135171756) is N-(5-chloro-2-methoxyphenyl)sulfanyl-5-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-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-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine is COc1ccc(Cl)cc1SNc1cnc2c(c1)-c1nnc(C)n1CCO2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-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 JIQTUKULADANHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-10-20-21-16-13-8-12(9-19-17(13)25-6-5-23(10)16)22-26-15-7-11(18)3-4-14(15)24-2/h3-4,7-9,22H,5-6H2,1-2H3.
What are the key properties of N-(5-chloro-2-methoxyphenyl)sulfanyl-5-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-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 389.87 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)sulfanyl-5-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 135171756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).