1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide

C14H17N3O2S — CID 106772837

IUPAC1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NCCS(C)=O)c2ccccc12
InChIInChI=1S/C14H17N3O2S/c1-15-13-11-6-4-3-5-10(11)12(9-17-13)14(18)16-7-8-20(2)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMGOHOFZUQHXEPZ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.38
Rot. Bonds5

About 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide

1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide (PubChem CID 106772837) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide
PubChem CID106772837
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NCCS(C)=O)c2ccccc12
InChIInChI=1S/C14H17N3O2S/c1-15-13-11-6-4-3-5-10(11)12(9-17-13)14(18)16-7-8-20(2)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMGOHOFZUQHXEPZ-UHFFFAOYSA-N
XLogP1.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide
CID 106772864
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
CID 106772538
1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
CID 106769970
2-(methylamino)-N-(2-methylsulfinylethyl)quinoline-4-carboxamide
CID 115650076
1-hydroxy-N-(2-methylsulfinylethyl)naphthalene-2-carboxamide
CID 115633303
5-fluoro-2-(methylamino)-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide
CID 114035105
1-(methylamino)-N,N-dipropylisoquinoline-4-carboxamide
CID 106770174
1-(ethylamino)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770082
N-(2-methylsulfinylethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 110226043
N-(2-methoxyethyl)-N-methyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106771439
N-ethyl-1-(methylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770477

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide (CID 106772837) is 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide is CNc1ncc(C(=O)NCCS(C)=O)c2ccccc12.
What is the InChIKey of 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide?
The InChIKey is MGOHOFZUQHXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-15-13-11-6-4-3-5-10(11)12(9-17-13)14(18)16-7-8-20(2)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide?
1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106772837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).