2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C27H29N3O3S — CID 22549068

IUPAC2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1c1cccs1
InChIInChI=1S/C27H29N3O3S/c1-33-18-17-30-25(23-12-7-19-34-23)24(21-10-5-6-11-22(21)26(30)31)27(32)29-15-13-28(14-16-29)20-8-3-2-4-9-20/h2-12,19,24-25H,13-18H2,1H3
InChIKeyIDMFXUQVHBQHBG-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.02
Rot. Bonds6

About 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 22549068) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID22549068
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1c1cccs1
InChIInChI=1S/C27H29N3O3S/c1-33-18-17-30-25(23-12-7-19-34-23)24(21-10-5-6-11-22(21)26(30)31)27(32)29-15-13-28(14-16-29)20-8-3-2-4-9-20/h2-12,19,24-25H,13-18H2,1H3
InChIKeyIDMFXUQVHBQHBG-UHFFFAOYSA-N
XLogP4.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 22549068) is 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1c1cccs1.
What is the InChIKey of 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is IDMFXUQVHBQHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-33-18-17-30-25(23-12-7-19-34-23)24(21-10-5-6-11-22(21)26(30)31)27(32)29-15-13-28(14-16-29)20-8-3-2-4-9-20/h2-12,19,24-25H,13-18H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 475.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22549068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).