4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide

C19H18N2O2S — CID 69068155

IUPAC4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide
SMILESCC(C)NC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C19H18N2O2S/c1-12(2)21-19(23)17-18(22)16-9-8-15(10-13(16)11-20-17)24-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,21,23)
InChIKeyKWRLVRAYQZRQLT-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.23
Rot. Bonds4

About 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide

4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide (PubChem CID 69068155) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide
PubChem CID69068155
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide
SMILESCC(C)NC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C19H18N2O2S/c1-12(2)21-19(23)17-18(22)16-9-8-15(10-13(16)11-20-17)24-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,21,23)
InChIKeyKWRLVRAYQZRQLT-UHFFFAOYSA-N
XLogP4.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide (CID 69068155) is 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide is CC(C)NC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O.
What is the InChIKey of 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide?
The InChIKey is KWRLVRAYQZRQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12(2)21-19(23)17-18(22)16-9-8-15(10-13(16)11-20-17)24-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,21,23).
What are the key properties of 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide?
4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide is sourced from PubChem (CID 69068155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).