2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one

C30H31ClFN3O4S2 — CID 160720215

IUPAC2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one
SMILESO=C(Cc1ccc(-n2ccc3cc(NCCCN4CCCCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C30H31ClFN3O4S2/c31-28-9-10-29(40-28)41(38,39)20-24(36)17-21-5-8-27(26(32)18-21)35-16-11-22-19-23(6-7-25(22)30(35)37)33-12-4-15-34-13-2-1-3-14-34/h5-11,16,18-19,33H,1-4,12-15,17,20H2
InChIKeyVYQWRMJIWSUIOW-UHFFFAOYSA-N
MW616.18 g/mol
LogP5.72
Rot. Bonds11

About 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one

2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one (PubChem CID 160720215) has the molecular formula C30H31ClFN3O4S2 and a molecular weight of 616.18 g/mol. Its IUPAC name is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one
PubChem CID160720215
Molecular FormulaC30H31ClFN3O4S2
Molecular Weight616.18 g/mol
Exact Mass615.14
IUPAC Name2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one
SMILESO=C(Cc1ccc(-n2ccc3cc(NCCCN4CCCCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C30H31ClFN3O4S2/c31-28-9-10-29(40-28)41(38,39)20-24(36)17-21-5-8-27(26(32)18-21)35-16-11-22-19-23(6-7-25(22)30(35)37)33-12-4-15-34-13-2-1-3-14-34/h5-11,16,18-19,33H,1-4,12-15,17,20H2
InChIKeyVYQWRMJIWSUIOW-UHFFFAOYSA-N
XLogP5.72
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one?
The IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one (CID 160720215) is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one.
What is the SMILES notation for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one?
The canonical SMILES for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one is O=C(Cc1ccc(-n2ccc3cc(NCCCN4CCCCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one?
The InChIKey is VYQWRMJIWSUIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O4S2/c31-28-9-10-29(40-28)41(38,39)20-24(36)17-21-5-8-27(26(32)18-21)35-16-11-22-19-23(6-7-25(22)30(35)37)33-12-4-15-34-13-2-1-3-14-34/h5-11,16,18-19,33H,1-4,12-15,17,20H2.
What are the key properties of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one?
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one has a molecular weight of 616.18 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one is sourced from PubChem (CID 160720215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).