2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide

C20H21N3O3S — CID 143955702

IUPAC2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide
SMILESCCNn1c(C)c(C(=O)N[C@@H](S)c2ccccc2)c2cccc(O)c2c1=O
InChIInChI=1S/C20H21N3O3S/c1-3-21-23-12(2)16(14-10-7-11-15(24)17(14)20(23)26)18(25)22-19(27)13-8-5-4-6-9-13/h4-11,19,21,24,27H,3H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyYPHQKMHSNTYSNL-IBGZPJMESA-N
MW383.47 g/mol
LogP2.94
Rot. Bonds5

About 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide

2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide (PubChem CID 143955702) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide
PubChem CID143955702
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide
SMILESCCNn1c(C)c(C(=O)N[C@@H](S)c2ccccc2)c2cccc(O)c2c1=O
InChIInChI=1S/C20H21N3O3S/c1-3-21-23-12(2)16(14-10-7-11-15(24)17(14)20(23)26)18(25)22-19(27)13-8-5-4-6-9-13/h4-11,19,21,24,27H,3H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyYPHQKMHSNTYSNL-IBGZPJMESA-N
XLogP2.94
TPSA83.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide (CID 143955702) is 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide is CCNn1c(C)c(C(=O)N[C@@H](S)c2ccccc2)c2cccc(O)c2c1=O.
What is the InChIKey of 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide?
The InChIKey is YPHQKMHSNTYSNL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-21-23-12(2)16(14-10-7-11-15(24)17(14)20(23)26)18(25)22-19(27)13-8-5-4-6-9-13/h4-11,19,21,24,27H,3H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide?
2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-8-hydroxy-3-methyl-1-oxo-N-[(S)-phenyl(sulfanyl)methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 143955702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).