[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone

C12H17NO3S — CID 99972021

IUPAC[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C12H17NO3S/c14-9-12(16)3-1-5-13(6-4-12)11(15)10-2-7-17-8-10/h2,7-8,14,16H,1,3-6,9H2/t12-/m0/s1
InChIKeySTGCFFQDQHJIRU-LBPRGKRZSA-N
MW255.34 g/mol
LogP1.10
Rot. Bonds2

About [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone

[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 99972021) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
PubChem CID99972021
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C12H17NO3S/c14-9-12(16)3-1-5-13(6-4-12)11(15)10-2-7-17-8-10/h2,7-8,14,16H,1,3-6,9H2/t12-/m0/s1
InChIKeySTGCFFQDQHJIRU-LBPRGKRZSA-N
XLogP1.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-3-methylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 115874944
2-methyl-9-(thiophene-3-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 131680090
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl(thiophen-3-yl)methanone
CID 71785102
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933082
1-[5-[(4S)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933083
[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 45180792
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
CID 56891115
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119297822
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
CID 60948619
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone (CID 99972021) is [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC[C@@](O)(CO)CC1.
What is the InChIKey of [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is STGCFFQDQHJIRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-9-12(16)3-1-5-13(6-4-12)11(15)10-2-7-17-8-10/h2,7-8,14,16H,1,3-6,9H2/t12-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone?
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 255.34 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 99972021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).