(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C18H24N4OS — CID 129446576

IUPAC(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCc2sccc2C1)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H24N4OS/c1-14(18(23)20-10-5-17-15(12-20)6-11-24-17)22-9-2-4-16(22)13-21-8-3-7-19-21/h3,6-8,11,14,16H,2,4-5,9-10,12-13H2,1H3/t14-,16-/m0/s1
InChIKeyGMVFTQJLXKFWOO-HOCLYGCPSA-N
MW344.48 g/mol
LogP2.38
Rot. Bonds4

About (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129446576) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129446576
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCc2sccc2C1)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H24N4OS/c1-14(18(23)20-10-5-17-15(12-20)6-11-24-17)22-9-2-4-16(22)13-21-8-3-7-19-21/h3,6-8,11,14,16H,2,4-5,9-10,12-13H2,1H3/t14-,16-/m0/s1
InChIKeyGMVFTQJLXKFWOO-HOCLYGCPSA-N
XLogP2.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyrazol-1-ylpropan-1-one
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CID 95354497
1-[2-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]propanoyl]piperidine-3-carboxamide
CID 56802669
(2S)-N-benzyl-2-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propanamide
CID 95609157
(2S)-2-phenyl-N-propan-2-yl-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 129427084
N-(2-butan-2-ylpyrazol-3-yl)-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 56780408
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanone
CID 95283759
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]piperidine-4-sulfonamide
CID 75434529
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
(2R)-N-(furan-2-ylmethyl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95611636
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95344571
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 129446576) is (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCc2sccc2C1)N1CCC[C@H]1Cn1cccn1.
What is the InChIKey of (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GMVFTQJLXKFWOO-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14(18(23)20-10-5-17-15(12-20)6-11-24-17)22-9-2-4-16(22)13-21-8-3-7-19-21/h3,6-8,11,14,16H,2,4-5,9-10,12-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 344.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129446576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).