2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one

C23H23NOS — CID 44593040

IUPAC2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one
SMILESCCCC(C)C(=O)N1c2ccccc2-c2ccccc2C1c1cccs1
InChIInChI=1S/C23H23NOS/c1-3-9-16(2)23(25)24-20-13-7-6-11-18(20)17-10-4-5-12-19(17)22(24)21-14-8-15-26-21/h4-8,10-16,22H,3,9H2,1-2H3
InChIKeyDCTXKHYTXQFCET-UHFFFAOYSA-N
MW361.51 g/mol
LogP6.29
Rot. Bonds4

About 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one

2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one (PubChem CID 44593040) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one.

Molecular Properties

Compound Name2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one
PubChem CID44593040
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one
SMILESCCCC(C)C(=O)N1c2ccccc2-c2ccccc2C1c1cccs1
InChIInChI=1S/C23H23NOS/c1-3-9-16(2)23(25)24-20-13-7-6-11-18(20)17-10-4-5-12-19(17)22(24)21-14-8-15-26-21/h4-8,10-16,22H,3,9H2,1-2H3
InChIKeyDCTXKHYTXQFCET-UHFFFAOYSA-N
XLogP6.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one?
The IUPAC name of 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one (CID 44593040) is 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one.
What is the SMILES notation for 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one?
The canonical SMILES for 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one is CCCC(C)C(=O)N1c2ccccc2-c2ccccc2C1c1cccs1.
What is the InChIKey of 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one?
The InChIKey is DCTXKHYTXQFCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS/c1-3-9-16(2)23(25)24-20-13-7-6-11-18(20)17-10-4-5-12-19(17)22(24)21-14-8-15-26-21/h4-8,10-16,22H,3,9H2,1-2H3.
What are the key properties of 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one?
2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one has a molecular weight of 361.51 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one is sourced from PubChem (CID 44593040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).