2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid

C23H22N4O3S2 — CID 154953047

IUPAC2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid
SMILESCC1NC(COCC(=O)O)CC=C1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1
InChIInChI=1S/C23H22N4O3S2/c1-13-16(4-2-15(26-13)10-30-11-22(28)29)21-9-17-18(6-7-24-23(17)32-21)27-14-3-5-20-19(8-14)25-12-31-20/h3-9,12-13,15,26H,2,10-11H2,1H3,(H,24,27)(H,28,29)
InChIKeyNYKXEXODSCZESX-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.88
Rot. Bonds7

About 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid

2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid (PubChem CID 154953047) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid
PubChem CID154953047
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid
SMILESCC1NC(COCC(=O)O)CC=C1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1
InChIInChI=1S/C23H22N4O3S2/c1-13-16(4-2-15(26-13)10-30-11-22(28)29)21-9-17-18(6-7-24-23(17)32-21)27-14-3-5-20-19(8-14)25-12-31-20/h3-9,12-13,15,26H,2,10-11H2,1H3,(H,24,27)(H,28,29)
InChIKeyNYKXEXODSCZESX-UHFFFAOYSA-N
XLogP4.88
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid with MolForge

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Related Compounds

1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 148974637
N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate
CID 158682953
N-(1,3-benzothiazol-5-yl)-2-(6-methyl-1-propyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-amine
CID 154953282
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1,2-diethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2S)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(2R)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine
CID 162153732
N-(1,3-benzothiazol-5-yl)-2-(2,3,4,7-tetrahydro-1H-azepin-6-yl)thieno[2,3-b]pyridin-4-amine
CID 149055486
N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 158727856
N-(1,3-benzothiazol-5-yl)-2-[(5S)-7-oxa-1-azaspiro[4.4]non-3-en-4-yl]thieno[2,3-b]pyridin-4-amine
CID 147112440
N-(1,3-benzothiazol-5-yl)-2-[(5R)-7-oxa-1-azaspiro[4.4]non-3-en-4-yl]thieno[2,3-b]pyridin-4-amine
CID 147112439
N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-ethyl-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147630917
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149203346
tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 154942293

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid (CID 154953047) is 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid is CC1NC(COCC(=O)O)CC=C1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.
What is the InChIKey of 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid?
The InChIKey is NYKXEXODSCZESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-13-16(4-2-15(26-13)10-30-11-22(28)29)21-9-17-18(6-7-24-23(17)32-21)27-14-3-5-20-19(8-14)25-12-31-20/h3-9,12-13,15,26H,2,10-11H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid?
2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid has a molecular weight of 466.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-1,2,3,6-tetrahydropyridin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 154953047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).