13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one

C18H18ClN3O3S — CID 135171554

IUPAC13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)C(=O)N1CCCC1CO2
InChIInChI=1S/C18H18ClN3O3S/c1-24-15-5-4-11(19)7-16(15)26-21-12-8-14-17(20-9-12)25-10-13-3-2-6-22(13)18(14)23/h4-5,7-9,13,21H,2-3,6,10H2,1H3
InChIKeyZNYIJRFDXPSCTE-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.86
Rot. Bonds4

About 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one

13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one (PubChem CID 135171554) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one.

Molecular Properties

Compound Name13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
PubChem CID135171554
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)C(=O)N1CCCC1CO2
InChIInChI=1S/C18H18ClN3O3S/c1-24-15-5-4-11(19)7-16(15)26-21-12-8-14-17(20-9-12)25-10-13-3-2-6-22(13)18(14)23/h4-5,7-9,13,21H,2-3,6,10H2,1H3
InChIKeyZNYIJRFDXPSCTE-UHFFFAOYSA-N
XLogP3.86
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
The IUPAC name of 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one (CID 135171554) is 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one.
What is the SMILES notation for 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
The canonical SMILES for 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one is COc1ccc(Cl)cc1SNc1cnc2c(c1)C(=O)N1CCCC1CO2.
What is the InChIKey of 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
The InChIKey is ZNYIJRFDXPSCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-24-15-5-4-11(19)7-16(15)26-21-12-8-14-17(20-9-12)25-10-13-3-2-6-22(13)18(14)23/h4-5,7-9,13,21H,2-3,6,10H2,1H3.
What are the key properties of 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one has a molecular weight of 391.88 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one is sourced from PubChem (CID 135171554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).