8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one

C27H19ClF2N2O2S — CID 66883431

IUPAC8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one
SMILESCCOc1ccc(-c2ccc(-c3cc4cccc(Cl)c4c(=O)n3Cc3ccc(F)cc3F)s2)cn1
InChIInChI=1S/C27H19ClF2N2O2S/c1-2-34-25-11-7-17(14-31-25)23-9-10-24(35-23)22-12-16-4-3-5-20(28)26(16)27(33)32(22)15-18-6-8-19(29)13-21(18)30/h3-14H,2,15H2,1H3
InChIKeyOHKJWNMUFABUQQ-UHFFFAOYSA-N
MW508.98 g/mol
LogP7.17
Rot. Bonds6

About 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one

8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one (PubChem CID 66883431) has the molecular formula C27H19ClF2N2O2S and a molecular weight of 508.98 g/mol. Its IUPAC name is 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one
PubChem CID66883431
Molecular FormulaC27H19ClF2N2O2S
Molecular Weight508.98 g/mol
Exact Mass508.08
IUPAC Name8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one
SMILESCCOc1ccc(-c2ccc(-c3cc4cccc(Cl)c4c(=O)n3Cc3ccc(F)cc3F)s2)cn1
InChIInChI=1S/C27H19ClF2N2O2S/c1-2-34-25-11-7-17(14-31-25)23-9-10-24(35-23)22-12-16-4-3-5-20(28)26(16)27(33)32(22)15-18-6-8-19(29)13-21(18)30/h3-14H,2,15H2,1H3
InChIKeyOHKJWNMUFABUQQ-UHFFFAOYSA-N
XLogP7.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one (CID 66883431) is 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one is CCOc1ccc(-c2ccc(-c3cc4cccc(Cl)c4c(=O)n3Cc3ccc(F)cc3F)s2)cn1.
What is the InChIKey of 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one?
The InChIKey is OHKJWNMUFABUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N2O2S/c1-2-34-25-11-7-17(14-31-25)23-9-10-24(35-23)22-12-16-4-3-5-20(28)26(16)27(33)32(22)15-18-6-8-19(29)13-21(18)30/h3-14H,2,15H2,1H3.
What are the key properties of 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one?
8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one has a molecular weight of 508.98 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(2,4-difluorophenyl)methyl]-3-[5-(6-ethoxy-3-pyridinyl)thiophen-2-yl]isoquinolin-1-one is sourced from PubChem (CID 66883431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).