(1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine

C20H20N4S — CID 171359881

IUPAC(1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
SMILESC[C@H](NCc1cccc(-c2cnn(C)c2)c1)c1cnc2ccsc2c1
InChIInChI=1S/C20H20N4S/c1-14(17-9-20-19(22-11-17)6-7-25-20)21-10-15-4-3-5-16(8-15)18-12-23-24(2)13-18/h3-9,11-14,21H,10H2,1-2H3/t14-/m0/s1
InChIKeyUHLZSDFDDPSLBX-AWEZNQCLSA-N
MW348.48 g/mol
LogP4.55
Rot. Bonds5

About (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine

(1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine (PubChem CID 171359881) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
PubChem CID171359881
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name(1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
SMILESC[C@H](NCc1cccc(-c2cnn(C)c2)c1)c1cnc2ccsc2c1
InChIInChI=1S/C20H20N4S/c1-14(17-9-20-19(22-11-17)6-7-25-20)21-10-15-4-3-5-16(8-15)18-12-23-24(2)13-18/h3-9,11-14,21H,10H2,1-2H3/t14-/m0/s1
InChIKeyUHLZSDFDDPSLBX-AWEZNQCLSA-N
XLogP4.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
The IUPAC name of (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine (CID 171359881) is (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine.
What is the SMILES notation for (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
The canonical SMILES for (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine is C[C@H](NCc1cccc(-c2cnn(C)c2)c1)c1cnc2ccsc2c1.
What is the InChIKey of (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
The InChIKey is UHLZSDFDDPSLBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4S/c1-14(17-9-20-19(22-11-17)6-7-25-20)21-10-15-4-3-5-16(8-15)18-12-23-24(2)13-18/h3-9,11-14,21H,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
(1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine has a molecular weight of 348.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine is sourced from PubChem (CID 171359881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).