11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one

C23H22N2OS — CID 624107

IUPAC11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
SMILESCc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H22N2OS/c1-13-8-10-27-22(13)21-20-15(11-23(2,3)12-18(20)26)19-14-5-4-9-24-16(14)6-7-17(19)25-21/h4-10,21,25H,11-12H2,1-3H3
InChIKeyLXDNCMFCWLSUAO-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.91
Rot. Bonds1

About 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one

11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one (PubChem CID 624107) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
PubChem CID624107
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
SMILESCc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H22N2OS/c1-13-8-10-27-22(13)21-20-15(11-23(2,3)12-18(20)26)19-14-5-4-9-24-16(14)6-7-17(19)25-21/h4-10,21,25H,11-12H2,1-3H3
InChIKeyLXDNCMFCWLSUAO-UHFFFAOYSA-N
XLogP5.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one (CID 624107) is 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one is Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The InChIKey is LXDNCMFCWLSUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-13-8-10-27-22(13)21-20-15(11-23(2,3)12-18(20)26)19-14-5-4-9-24-16(14)6-7-17(19)25-21/h4-10,21,25H,11-12H2,1-3H3.
What are the key properties of 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one has a molecular weight of 374.51 g/mol, XLogP of 5.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 624107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).