N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C13H18N2O2S2 — CID 81261928

IUPACN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)CCSC2)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C13H18N2O2S2/c1-15(9-5-14-6-10(9)16)13(17)12-4-8-7-18-3-2-11(8)19-12/h4,9-10,14,16H,2-3,5-7H2,1H3/t9-,10-/m1/s1
InChIKeyJXOAMFFHOUMASI-NXEZZACHSA-N
MW298.43 g/mol
LogP0.94
Rot. Bonds2

About N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 81261928) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID81261928
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)CCSC2)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C13H18N2O2S2/c1-15(9-5-14-6-10(9)16)13(17)12-4-8-7-18-3-2-11(8)19-12/h4,9-10,14,16H,2-3,5-7H2,1H3/t9-,10-/m1/s1
InChIKeyJXOAMFFHOUMASI-NXEZZACHSA-N
XLogP0.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
CID 81269516
N-(3-azabicyclo[3.1.0]hexan-6-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261660
N-piperidin-4-yl-N-propyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266924
2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid
CID 81269968
N-[(3-bromophenyl)methyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80711677
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanone
CID 115783386
N-butyl-N-(2-hydroxyethyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81260772
N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266548
(4-aminophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261881
N-[4-(methylamino)cyclohexyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261934
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 81261928) is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is CN(C(=O)c1cc2c(s1)CCSC2)[C@@H]1CNC[C@H]1O.
What is the InChIKey of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is JXOAMFFHOUMASI-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-15(9-5-14-6-10(9)16)13(17)12-4-8-7-18-3-2-11(8)19-12/h4,9-10,14,16H,2-3,5-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 298.43 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 81261928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).