(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C16H15N3O2S2 — CID 706530

IUPAC(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](c1cccs1)NC3=O
InChIInChI=1S/C16H15N3O2S2/c1-8-6-9(7-21-2)11-12-13(23-16(11)17-8)15(20)19-14(18-12)10-4-3-5-22-10/h3-6,14,18H,7H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyILHMSOCJYWHXTQ-AWEZNQCLSA-N
MW345.45 g/mol
LogP3.67
Rot. Bonds3

About (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 706530) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID706530
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](c1cccs1)NC3=O
InChIInChI=1S/C16H15N3O2S2/c1-8-6-9(7-21-2)11-12-13(23-16(11)17-8)15(20)19-14(18-12)10-4-3-5-22-10/h3-6,14,18H,7H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyILHMSOCJYWHXTQ-AWEZNQCLSA-N
XLogP3.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 706530) is (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is COCc1cc(C)nc2sc3c(c12)N[C@H](c1cccs1)NC3=O.
What is the InChIKey of (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is ILHMSOCJYWHXTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-8-6-9(7-21-2)11-12-13(23-16(11)17-8)15(20)19-14(18-12)10-4-3-5-22-10/h3-6,14,18H,7H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 345.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 706530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).