[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol

C14H21NO3S2 — CID 102750103

IUPAC[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol
SMILESCc1csc(CO)c1S(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C14H21NO3S2/c1-10-9-19-13(8-16)14(10)20(17,18)15-7-3-5-11-4-2-6-12(11)15/h9,11-12,16H,2-8H2,1H3
InChIKeyWFDLREQERBNWCA-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.50
Rot. Bonds3

About [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol

[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol (PubChem CID 102750103) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol.

Molecular Properties

Compound Name[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol
PubChem CID102750103
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol
SMILESCc1csc(CO)c1S(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C14H21NO3S2/c1-10-9-19-13(8-16)14(10)20(17,18)15-7-3-5-11-4-2-6-12(11)15/h9,11-12,16H,2-8H2,1H3
InChIKeyWFDLREQERBNWCA-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol with MolForge

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Related Compounds

[3-(2-cyclopentylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methanol
CID 102749931
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102750440
[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
CID 102751773
[4-methyl-3-(2-propan-2-ylpyrrolidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 102750119
[3-[3-(dimethylamino)piperidin-1-yl]sulfonyl-4-methylthiophen-2-yl]methanol
CID 102750121
[3-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-4-methylthiophen-2-yl]methanol
CID 102749830
[4-methyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methanol
CID 102749710
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
CID 65319389
N-cyclopropyl-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide
CID 102749752
[3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-methylthiophen-2-yl]methanol
CID 102750275
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophen-3-amine
CID 65319002
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 65319219

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol?
The IUPAC name of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol (CID 102750103) is [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol.
What is the SMILES notation for [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol?
The canonical SMILES for [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol is Cc1csc(CO)c1S(=O)(=O)N1CCCC2CCCC21.
What is the InChIKey of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol?
The InChIKey is WFDLREQERBNWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-10-9-19-13(8-16)14(10)20(17,18)15-7-3-5-11-4-2-6-12(11)15/h9,11-12,16H,2-8H2,1H3.
What are the key properties of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol?
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol has a molecular weight of 315.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol is sourced from PubChem (CID 102750103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).