4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione

C22H17ClN2O5S2 — CID 157055968

IUPAC4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
SMILESNC1C(=O)N(c2ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H17ClN2O5S2/c23-18-9-10-19(31-18)32(29,30)12-15(26)11-13-5-7-14(8-6-13)25-21(27)17-4-2-1-3-16(17)20(24)22(25)28/h1-10,20H,11-12,24H2
InChIKeyKKYVBZHMCAKPPB-UHFFFAOYSA-N
MW488.97 g/mol
LogP3.17
Rot. Bonds6

About 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione

4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione (PubChem CID 157055968) has the molecular formula C22H17ClN2O5S2 and a molecular weight of 488.97 g/mol. Its IUPAC name is 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
PubChem CID157055968
Molecular FormulaC22H17ClN2O5S2
Molecular Weight488.97 g/mol
Exact Mass488.03
IUPAC Name4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
SMILESNC1C(=O)N(c2ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H17ClN2O5S2/c23-18-9-10-19(31-18)32(29,30)12-15(26)11-13-5-7-14(8-6-13)25-21(27)17-4-2-1-3-16(17)20(24)22(25)28/h1-10,20H,11-12,24H2
InChIKeyKKYVBZHMCAKPPB-UHFFFAOYSA-N
XLogP3.17
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione (CID 157055968) is 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione is NC1C(=O)N(c2ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The InChIKey is KKYVBZHMCAKPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5S2/c23-18-9-10-19(31-18)32(29,30)12-15(26)11-13-5-7-14(8-6-13)25-21(27)17-4-2-1-3-16(17)20(24)22(25)28/h1-10,20H,11-12,24H2.
What are the key properties of 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione has a molecular weight of 488.97 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157055968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).