(8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C18H15N7O3S — CID 136831395

IUPAC(8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1ccc(OC)c([C@@H]2c3c(-c4cccs4)n[nH]c(=O)c3Nc3nnnn32)c1
InChIInChI=1S/C18H15N7O3S/c1-27-9-5-6-11(28-2)10(8-9)16-13-14(12-4-3-7-29-12)20-21-17(26)15(13)19-18-22-23-24-25(16)18/h3-8,16H,1-2H3,(H,21,26)(H,19,22,24)/t16-/m1/s1
InChIKeySLSBHYHJFCYDES-MRXNPFEDSA-N
MW409.43 g/mol
LogP2.20
Rot. Bonds4

About (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 136831395) has the molecular formula C18H15N7O3S and a molecular weight of 409.43 g/mol. Its IUPAC name is (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID136831395
Molecular FormulaC18H15N7O3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name(8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1ccc(OC)c([C@@H]2c3c(-c4cccs4)n[nH]c(=O)c3Nc3nnnn32)c1
InChIInChI=1S/C18H15N7O3S/c1-27-9-5-6-11(28-2)10(8-9)16-13-14(12-4-3-7-29-12)20-21-17(26)15(13)19-18-22-23-24-25(16)18/h3-8,16H,1-2H3,(H,21,26)(H,19,22,24)/t16-/m1/s1
InChIKeySLSBHYHJFCYDES-MRXNPFEDSA-N
XLogP2.20
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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Related Compounds

(8R)-8-(2,4-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831394
(8R)-8-(4-methoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076190
(8S)-10-(2,4-dichlorophenyl)-8-(2,5-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076300
(8R)-8-(2,5-dimethoxyphenyl)-10-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076117
8-(2,4-dimethoxyphenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715319
(8S)-8-(2,4-dichlorophenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831399
(8S)-8,10-dithiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076212
(8R)-8-(2,4-dimethoxyphenyl)-10-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831186
(8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135920784
(8R)-8-(3-hydroxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076214
(8R)-8-(2-chlorophenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135920811
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831397

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 136831395) is (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is COc1ccc(OC)c([C@@H]2c3c(-c4cccs4)n[nH]c(=O)c3Nc3nnnn32)c1.
What is the InChIKey of (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is SLSBHYHJFCYDES-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15N7O3S/c1-27-9-5-6-11(28-2)10(8-9)16-13-14(12-4-3-7-29-12)20-21-17(26)15(13)19-18-22-23-24-25(16)18/h3-8,16H,1-2H3,(H,21,26)(H,19,22,24)/t16-/m1/s1.
What are the key properties of (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 409.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2,5-dimethoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 136831395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).