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

C14H21ClN2O3S2 — CID 135120506

IUPAC[(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3ccc(Cl)s3)C[C@@H]12
InChIInChI=1S/C14H21ClN2O3S2/c1-16-7-2-5-14(10-18)6-8-17(9-11(14)16)22(19,20)13-4-3-12(15)21-13/h3-4,11,18H,2,5-10H2,1H3/t11-,14-/m1/s1
InChIKeyOMWYROLAYVWFTC-BXUZGUMPSA-N
MW364.92 g/mol
LogP1.87
Rot. Bonds3

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

[(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135120506) has the molecular formula C14H21ClN2O3S2 and a molecular weight of 364.92 g/mol. Its IUPAC name is [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135120506
Molecular FormulaC14H21ClN2O3S2
Molecular Weight364.92 g/mol
Exact Mass364.07
IUPAC Name[(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3ccc(Cl)s3)C[C@@H]12
InChIInChI=1S/C14H21ClN2O3S2/c1-16-7-2-5-14(10-18)6-8-17(9-11(14)16)22(19,20)13-4-3-12(15)21-13/h3-4,11,18H,2,5-10H2,1H3/t11-,14-/m1/s1
InChIKeyOMWYROLAYVWFTC-BXUZGUMPSA-N
XLogP1.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135103421
1-(5-chlorothiophen-2-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123700
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
1-(5-chlorothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584698
3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol
CID 97253315
1-(5-chlorothiophen-2-yl)sulfonyl-4-(fluoromethyl)piperidine
CID 155976722
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95267954
methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982681
(NE)-N-[1-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine
CID 114509445
1-(5-chlorothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779861
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carbaldehyde
CID 63845902
[(4aS,8aS)-1-methyl-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135118141

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135120506) is [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3ccc(Cl)s3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is OMWYROLAYVWFTC-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H21ClN2O3S2/c1-16-7-2-5-14(10-18)6-8-17(9-11(14)16)22(19,20)13-4-3-12(15)21-13/h3-4,11,18H,2,5-10H2,1H3/t11-,14-/m1/s1.
What are the key properties of [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 364.92 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135120506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).