7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one

C20H16N2OS — CID 139267218

IUPAC7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one
SMILESCc1ccsc1C1C2=C(CCC2=O)Nc2c1ccc1ncccc21
InChIInChI=1S/C20H16N2OS/c1-11-8-10-24-20(11)17-13-4-5-14-12(3-2-9-21-14)19(13)22-15-6-7-16(23)18(15)17/h2-5,8-10,17,22H,6-7H2,1H3
InChIKeyMFVFGPWXQVSHAF-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.78
Rot. Bonds1

About 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one

7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one (PubChem CID 139267218) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one.

Molecular Properties

Compound Name7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one
PubChem CID139267218
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one
SMILESCc1ccsc1C1C2=C(CCC2=O)Nc2c1ccc1ncccc21
InChIInChI=1S/C20H16N2OS/c1-11-8-10-24-20(11)17-13-4-5-14-12(3-2-9-21-14)19(13)22-15-6-7-16(23)18(15)17/h2-5,8-10,17,22H,6-7H2,1H3
InChIKeyMFVFGPWXQVSHAF-UHFFFAOYSA-N
XLogP4.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one?
The IUPAC name of 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one (CID 139267218) is 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one.
What is the SMILES notation for 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one?
The canonical SMILES for 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one is Cc1ccsc1C1C2=C(CCC2=O)Nc2c1ccc1ncccc21.
What is the InChIKey of 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one?
The InChIKey is MFVFGPWXQVSHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-11-8-10-24-20(11)17-13-4-5-14-12(3-2-9-21-14)19(13)22-15-6-7-16(23)18(15)17/h2-5,8-10,17,22H,6-7H2,1H3.
What are the key properties of 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one?
7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one has a molecular weight of 332.43 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one is sourced from PubChem (CID 139267218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).