1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid

C16H21NO3S2 — CID 120539367

IUPAC1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1SCCc2sccc21)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO3S2/c1-17(16(15(19)20)7-3-2-4-8-16)14(18)13-11-5-9-21-12(11)6-10-22-13/h5,9,13H,2-4,6-8,10H2,1H3,(H,19,20)
InChIKeyGOSYQKNKRNSOAL-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.32
Rot. Bonds3

About 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid

1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539367) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539367
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1SCCc2sccc21)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO3S2/c1-17(16(15(19)20)7-3-2-4-8-16)14(18)13-11-5-9-21-12(11)6-10-22-13/h5,9,13H,2-4,6-8,10H2,1H3,(H,19,20)
InChIKeyGOSYQKNKRNSOAL-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[(1-hydroxycyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 111485874
(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695421
1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539863
1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 97093031
N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
CID 120649315
(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 124703037
4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
CID 119171053
1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]piperazin-1-yl]propan-1-one
CID 97095206
(4R)-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 96563177
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid
CID 119254980
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)pyrrolidine-3-carboxamide
CID 71926335
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid (CID 120539367) is 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)C1SCCc2sccc21)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is GOSYQKNKRNSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-17(16(15(19)20)7-3-2-4-8-16)14(18)13-11-5-9-21-12(11)6-10-22-13/h5,9,13H,2-4,6-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 339.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).