N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C20H18N4O3S — CID 134535518

IUPACN-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc([C@@H](CO)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3s2)c1
InChIInChI=1S/C20H18N4O3S/c1-27-15-4-2-3-12(7-15)17(11-25)23-19(26)18-8-13-5-6-16(24-20(13)28-18)14-9-21-22-10-14/h2-10,17,25H,11H2,1H3,(H,21,22)(H,23,26)/t17-/m1/s1
InChIKeyWUGTZCFLEQXHHN-QGZVFWFLSA-N
MW394.46 g/mol
LogP3.16
Rot. Bonds6

About N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[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 (PubChem CID 134535518) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID134535518
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc([C@@H](CO)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3s2)c1
InChIInChI=1S/C20H18N4O3S/c1-27-15-4-2-3-12(7-15)17(11-25)23-19(26)18-8-13-5-6-16(24-20(13)28-18)14-9-21-22-10-14/h2-10,17,25H,11H2,1H3,(H,21,22)(H,23,26)/t17-/m1/s1
InChIKeyWUGTZCFLEQXHHN-QGZVFWFLSA-N
XLogP3.16
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 134535518) is N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is COc1cccc([C@@H](CO)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3s2)c1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WUGTZCFLEQXHHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-27-15-4-2-3-12(7-15)17(11-25)23-19(26)18-8-13-5-6-16(24-20(13)28-18)14-9-21-22-10-14/h2-10,17,25H,11H2,1H3,(H,21,22)(H,23,26)/t17-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[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 has a molecular weight of 394.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 134535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).