1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one

C13H18N3O2S+ — CID 9000508

IUPAC1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCNC1=O
InChIInChI=1S/C13H17N3O2S/c1-9-10-3-7-19-11(10)2-5-15(9)8-12(17)16-6-4-14-13(16)18/h3,7,9H,2,4-6,8H2,1H3,(H,14,18)/p+1/t9-/m0/s1
InChIKeyUGAMMMHYHYINLD-VIFPVBQESA-O
MW280.37 g/mol
LogP-0.20
Rot. Bonds2

About 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one

1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one (PubChem CID 9000508) has the molecular formula C13H18N3O2S+ and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one
PubChem CID9000508
Molecular FormulaC13H18N3O2S+
Molecular Weight280.37 g/mol
Exact Mass280.11
IUPAC Name1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCNC1=O
InChIInChI=1S/C13H17N3O2S/c1-9-10-3-7-19-11(10)2-5-15(9)8-12(17)16-6-4-14-13(16)18/h3,7,9H,2,4-6,8H2,1H3,(H,14,18)/p+1/t9-/m0/s1
InChIKeyUGAMMMHYHYINLD-VIFPVBQESA-O
XLogP-0.20
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one (CID 9000508) is 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one is C[C@H]1c2ccsc2CC[NH+]1CC(=O)N1CCNC1=O.
What is the InChIKey of 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one?
The InChIKey is UGAMMMHYHYINLD-VIFPVBQESA-O. The full InChI is InChI=1S/C13H17N3O2S/c1-9-10-3-7-19-11(10)2-5-15(9)8-12(17)16-6-4-14-13(16)18/h3,7,9H,2,4-6,8H2,1H3,(H,14,18)/p+1/t9-/m0/s1.
What are the key properties of 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one?
1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one has a molecular weight of 280.37 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]imidazolidin-2-one is sourced from PubChem (CID 9000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).