13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C19H17N3O3S — CID 57403924

IUPAC13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2ccc3c(sc4nccc(NCCO)c43)c2=O)cc1
InChIInChI=1S/C19H17N3O3S/c1-25-13-4-2-12(3-5-13)22-10-7-14-16-15(20-9-11-23)6-8-21-18(16)26-17(14)19(22)24/h2-8,10,23H,9,11H2,1H3,(H,20,21)
InChIKeyZEZZTCITJRXVEQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.01
Rot. Bonds5

About 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 57403924) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID57403924
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2ccc3c(sc4nccc(NCCO)c43)c2=O)cc1
InChIInChI=1S/C19H17N3O3S/c1-25-13-4-2-12(3-5-13)22-10-7-14-16-15(20-9-11-23)6-8-21-18(16)26-17(14)19(22)24/h2-8,10,23H,9,11H2,1H3,(H,20,21)
InChIKeyZEZZTCITJRXVEQ-UHFFFAOYSA-N
XLogP3.01
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 57403924) is 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccc(-n2ccc3c(sc4nccc(NCCO)c43)c2=O)cc1.
What is the InChIKey of 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is ZEZZTCITJRXVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-25-13-4-2-12(3-5-13)22-10-7-14-16-15(20-9-11-23)6-8-21-18(16)26-17(14)19(22)24/h2-8,10,23H,9,11H2,1H3,(H,20,21).
What are the key properties of 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 367.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 57403924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).