[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol

C20H20N4O2S — CID 139505552

IUPAC[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol
SMILESCOc1cccc([C@@H](C)NC(O)c2cc3ccc(-c4cn[nH]c4)nc3s2)c1
InChIInChI=1S/C20H20N4O2S/c1-12(13-4-3-5-16(8-13)26-2)23-19(25)18-9-14-6-7-17(24-20(14)27-18)15-10-21-22-11-15/h3-12,19,23,25H,1-2H3,(H,21,22)/t12-,19?/m1/s1
InChIKeyRTONJXOGBNODJM-ISGGMURCSA-N
MW380.47 g/mol
LogP4.04
Rot. Bonds6

About [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol

[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol (PubChem CID 139505552) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Name[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol
PubChem CID139505552
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol
SMILESCOc1cccc([C@@H](C)NC(O)c2cc3ccc(-c4cn[nH]c4)nc3s2)c1
InChIInChI=1S/C20H20N4O2S/c1-12(13-4-3-5-16(8-13)26-2)23-19(25)18-9-14-6-7-17(24-20(14)27-18)15-10-21-22-11-15/h3-12,19,23,25H,1-2H3,(H,21,22)/t12-,19?/m1/s1
InChIKeyRTONJXOGBNODJM-ISGGMURCSA-N
XLogP4.04
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)-2-(methylamino)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425440
4-[1-[1-(3-methoxyphenyl)ethylamino]ethyl]phenol
CID 60944294
1-(3-methoxyphenyl)-N-[1-(1,3-thiazol-5-yl)ethyl]ethanamine
CID 113260329
(1R)-1-(3-methoxyphenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 81376210
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81376233
bis(N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide);N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide;N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide;N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide;N-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 159927144
(1R)-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 81375983
1-(3-methoxyphenyl)-3-[1-(1H-pyrazol-4-yl)ethyl]urea
CID 103853156
but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole
CID 174488509
N-ethyl-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 67108151
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
(1S)-N-[(1R)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318714

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The IUPAC name of [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol (CID 139505552) is [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol.
What is the SMILES notation for [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The canonical SMILES for [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol is COc1cccc([C@@H](C)NC(O)c2cc3ccc(-c4cn[nH]c4)nc3s2)c1.
What is the InChIKey of [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The InChIKey is RTONJXOGBNODJM-ISGGMURCSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-12(13-4-3-5-16(8-13)26-2)23-19(25)18-9-14-6-7-17(24-20(14)27-18)15-10-21-22-11-15/h3-12,19,23,25H,1-2H3,(H,21,22)/t12-,19?/m1/s1.
What are the key properties of [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol?
[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol has a molecular weight of 380.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol is sourced from PubChem (CID 139505552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).