N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide

C22H19N5O3S — CID 139360873

IUPACN-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide
SMILESCn1cnnc1SCc1cccc(NC(=O)c2cc3cc(OCC=O)ccc3cn2)c1
InChIInChI=1S/C22H19N5O3S/c1-27-14-24-26-22(27)31-13-15-3-2-4-18(9-15)25-21(29)20-11-17-10-19(30-8-7-28)6-5-16(17)12-23-20/h2-7,9-12,14H,8,13H2,1H3,(H,25,29)
InChIKeySQIVDMRIEMZRFJ-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.49
Rot. Bonds8

About N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide

N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide (PubChem CID 139360873) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide
PubChem CID139360873
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide
SMILESCn1cnnc1SCc1cccc(NC(=O)c2cc3cc(OCC=O)ccc3cn2)c1
InChIInChI=1S/C22H19N5O3S/c1-27-14-24-26-22(27)31-13-15-3-2-4-18(9-15)25-21(29)20-11-17-10-19(30-8-7-28)6-5-16(17)12-23-20/h2-7,9-12,14H,8,13H2,1H3,(H,25,29)
InChIKeySQIVDMRIEMZRFJ-UHFFFAOYSA-N
XLogP3.49
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360370
5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139360663
1-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360746
6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360898
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide
CID 139360997
2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid
CID 139361007
6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide;hydrochloride
CID 165379358
N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139349750
2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid
CID 139360637
2-[2-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]quinolin-5-yl]oxyacetic acid
CID 139360664
6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360996
6-ethoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139361177

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide?
The IUPAC name of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide (CID 139360873) is N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide is Cn1cnnc1SCc1cccc(NC(=O)c2cc3cc(OCC=O)ccc3cn2)c1.
What is the InChIKey of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide?
The InChIKey is SQIVDMRIEMZRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-27-14-24-26-22(27)31-13-15-3-2-4-18(9-15)25-21(29)20-11-17-10-19(30-8-7-28)6-5-16(17)12-23-20/h2-7,9-12,14H,8,13H2,1H3,(H,25,29).
What are the key properties of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide?
N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-6-(2-oxoethoxy)isoquinoline-3-carboxamide is sourced from PubChem (CID 139360873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).