2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid

C22H19N3O2S2 — CID 3497976

IUPAC2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid
SMILESCN1CCc2nc(SC(C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C22H19N3O2S2/c1-25-10-9-17-16(13-25)19(18-8-5-11-28-18)15(12-23)21(24-17)29-20(22(26)27)14-6-3-2-4-7-14/h2-8,11,20H,9-10,13H2,1H3,(H,26,27)
InChIKeyZTXOKDSGOJNDCH-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.59
Rot. Bonds5

About 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid

2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid (PubChem CID 3497976) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid
PubChem CID3497976
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid
SMILESCN1CCc2nc(SC(C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C22H19N3O2S2/c1-25-10-9-17-16(13-25)19(18-8-5-11-28-18)15(12-23)21(24-17)29-20(22(26)27)14-6-3-2-4-7-14/h2-8,11,20H,9-10,13H2,1H3,(H,26,27)
InChIKeyZTXOKDSGOJNDCH-UHFFFAOYSA-N
XLogP4.59
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin-2-ylsulfanyl)-phenyl-acetic acid
CID 3154832
2-[3-Cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
CID 1086251
2-[(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
US10548313, Formula Ia-xxii
CID 117740653
{[3-Cyano-4,6-di(thiophen-2-yl)pyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 3833765
{[3-Cyano-4-phenyl-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 5129587
(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydro-quinolin-2-ylsulfanyl)-phenyl-acetic acid
CID 16682212
US11375716, Formula Ia-iii-e1
CID 1934992
US10548313, Formula Ia-xvii
CID 117740724
US10548313, Formula Ia-xxi
CID 117741144
[(3-Cyano-5-ethyl-4,6-dimethylpyridin-2-yl)sulfanyl](phenyl)acetic acid
CID 3776307
2-(3-Cyano-4,6-dimethylpyridin-2-yl)sulfanyl-2-phenylacetic acid
CID 4483217

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid (CID 3497976) is 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid is CN1CCc2nc(SC(C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1.
What is the InChIKey of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid?
The InChIKey is ZTXOKDSGOJNDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-25-10-9-17-16(13-25)19(18-8-5-11-28-18)15(12-23)21(24-17)29-20(22(26)27)14-6-3-2-4-7-14/h2-8,11,20H,9-10,13H2,1H3,(H,26,27).
What are the key properties of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid?
2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid has a molecular weight of 421.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 3497976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).