[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C14H22N2O3S2 — CID 135103421

IUPAC[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccs3)C[C@@H]12
InChIInChI=1S/C14H22N2O3S2/c1-15-7-3-5-14(11-17)6-8-16(10-12(14)15)21(18,19)13-4-2-9-20-13/h2,4,9,12,17H,3,5-8,10-11H2,1H3/t12-,14-/m1/s1
InChIKeyUMMGLYBIMGGFFH-TZMCWYRMSA-N
MW330.48 g/mol
LogP1.22
Rot. Bonds3

About [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135103421) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135103421
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccs3)C[C@@H]12
InChIInChI=1S/C14H22N2O3S2/c1-15-7-3-5-14(11-17)6-8-16(10-12(14)15)21(18,19)13-4-2-9-20-13/h2,4,9,12,17H,3,5-8,10-11H2,1H3/t12-,14-/m1/s1
InChIKeyUMMGLYBIMGGFFH-TZMCWYRMSA-N
XLogP1.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Related Compounds

[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 135109898
3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63135547
4-phenyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
CID 2564272
1-thiophen-2-ylsulfonylpiperidine
CID 765823
3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118
(3S)-3-methyl-1-thiophen-2-ylsulfonylpiperazine
CID 66582369
2-methyl-1,4-bis(thiophen-2-ylsulfonyl)piperazine
CID 42930811
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
3-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119984000
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135103421) is [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccs3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is UMMGLYBIMGGFFH-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-15-7-3-5-14(11-17)6-8-16(10-12(14)15)21(18,19)13-4-2-9-20-13/h2,4,9,12,17H,3,5-8,10-11H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 330.48 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135103421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).