10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H15N3O3S2 — CID 44543627

IUPAC10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(O)c3)c(=O)c21
InChIInChI=1S/C17H15N3O3S2/c1-19-13-7-14(25(2)23)24-16(13)12-8-18-20(17(22)15(12)19)9-10-4-3-5-11(21)6-10/h3-8,21H,9H2,1-2H3
InChIKeyPTQIMFRZBDFMMQ-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.44
Rot. Bonds3

About 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 44543627) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID44543627
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(O)c3)c(=O)c21
InChIInChI=1S/C17H15N3O3S2/c1-19-13-7-14(25(2)23)24-16(13)12-8-18-20(17(22)15(12)19)9-10-4-3-5-11(21)6-10/h3-8,21H,9H2,1-2H3
InChIKeyPTQIMFRZBDFMMQ-UHFFFAOYSA-N
XLogP2.44
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 44543627) is 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(O)c3)c(=O)c21.
What is the InChIKey of 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is PTQIMFRZBDFMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-19-13-7-14(25(2)23)24-16(13)12-8-18-20(17(22)15(12)19)9-10-4-3-5-11(21)6-10/h3-8,21H,9H2,1-2H3.
What are the key properties of 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 373.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-hydroxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 44543627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).