2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone

C18H23N3O2S — CID 97004306

IUPAC2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1cc([C@H]2CCCN(C(=O)C[C@@H]3OCCc4sccc43)C2)n[nH]1
InChIInChI=1S/C18H23N3O2S/c1-12-9-15(20-19-12)13-3-2-6-21(11-13)18(22)10-16-14-5-8-24-17(14)4-7-23-16/h5,8-9,13,16H,2-4,6-7,10-11H2,1H3,(H,19,20)/t13-,16-/m0/s1
InChIKeyTVMXLWGVFSYPTA-BBRMVZONSA-N
MW345.47 g/mol
LogP3.19
Rot. Bonds3

About 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone

2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 97004306) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
PubChem CID97004306
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1cc([C@H]2CCCN(C(=O)C[C@@H]3OCCc4sccc43)C2)n[nH]1
InChIInChI=1S/C18H23N3O2S/c1-12-9-15(20-19-12)13-3-2-6-21(11-13)18(22)10-16-14-5-8-24-17(14)4-7-23-16/h5,8-9,13,16H,2-4,6-7,10-11H2,1H3,(H,19,20)/t13-,16-/m0/s1
InChIKeyTVMXLWGVFSYPTA-BBRMVZONSA-N
XLogP3.19
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone (CID 97004306) is 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone is Cc1cc([C@H]2CCCN(C(=O)C[C@@H]3OCCc4sccc43)C2)n[nH]1.
What is the InChIKey of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is TVMXLWGVFSYPTA-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-9-15(20-19-12)13-3-2-6-21(11-13)18(22)10-16-14-5-8-24-17(14)4-7-23-16/h5,8-9,13,16H,2-4,6-7,10-11H2,1H3,(H,19,20)/t13-,16-/m0/s1.
What are the key properties of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone?
2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 345.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 97004306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).