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

C20H19N3O3S — CID 57400362

IUPAC13-[[(2R)-2-hydroxypropyl]amino]-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(NC[C@@H](C)O)c43)c2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-12(24)11-22-16-7-9-21-19-17(16)15-8-10-23(20(25)18(15)27-19)13-3-5-14(26-2)6-4-13/h3-10,12,24H,11H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyLOXWKLFMYXFLCK-GFCCVEGCSA-N
MW381.46 g/mol
LogP3.40
Rot. Bonds5

About 13-[[(2R)-2-hydroxypropyl]amino]-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-[[(2R)-2-hydroxypropyl]amino]-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 57400362) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 13-[[(2R)-2-hydroxypropyl]amino]-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-[[(2R)-2-hydroxypropyl]amino]-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 CID57400362
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name13-[[(2R)-2-hydroxypropyl]amino]-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(NC[C@@H](C)O)c43)c2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-12(24)11-22-16-7-9-21-19-17(16)15-8-10-23(20(25)18(15)27-19)13-3-5-14(26-2)6-4-13/h3-10,12,24H,11H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyLOXWKLFMYXFLCK-GFCCVEGCSA-N
XLogP3.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-[[(2R)-2-hydroxypropyl]amino]-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-[[(2R)-2-hydroxypropyl]amino]-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-[[(2R)-2-hydroxypropyl]amino]-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 57400362) is 13-[[(2R)-2-hydroxypropyl]amino]-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-[[(2R)-2-hydroxypropyl]amino]-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-[[(2R)-2-hydroxypropyl]amino]-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(NC[C@@H](C)O)c43)c2=O)cc1.
What is the InChIKey of 13-[[(2R)-2-hydroxypropyl]amino]-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 LOXWKLFMYXFLCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(24)11-22-16-7-9-21-19-17(16)15-8-10-23(20(25)18(15)27-19)13-3-5-14(26-2)6-4-13/h3-10,12,24H,11H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 13-[[(2R)-2-hydroxypropyl]amino]-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-[[(2R)-2-hydroxypropyl]amino]-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 381.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[(2R)-2-hydroxypropyl]amino]-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 57400362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).