[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone

C18H22N2OS2 — CID 36706847

IUPAC[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-n3cccc3)sc3c2CCSC3)C1
InChIInChI=1S/C18H22N2OS2/c1-13-5-4-9-20(11-13)17(21)16-14-6-10-22-12-15(14)23-18(16)19-7-2-3-8-19/h2-3,7-8,13H,4-6,9-12H2,1H3/t13-/m1/s1
InChIKeyIKRBDGXMXFLLST-CYBMUJFWSA-N
MW346.52 g/mol
LogP4.20
Rot. Bonds2

About [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone

[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone (PubChem CID 36706847) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
PubChem CID36706847
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-n3cccc3)sc3c2CCSC3)C1
InChIInChI=1S/C18H22N2OS2/c1-13-5-4-9-20(11-13)17(21)16-14-6-10-22-12-15(14)23-18(16)19-7-2-3-8-19/h2-3,7-8,13H,4-6,9-12H2,1H3/t13-/m1/s1
InChIKeyIKRBDGXMXFLLST-CYBMUJFWSA-N
XLogP4.20
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 9490032
(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 56581064
2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
CID 7131406
[3-(dimethylamino)piperidin-1-yl]-(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methanone
CID 126767299
(3-hydroxypiperidin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110880456
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 111695004
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 46561493
4-[4-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46565832
N-[(3R)-2-oxopiperidin-3-yl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 94364027
N-[3-(morpholine-4-carbonyl)phenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 55797175
N-(2-acetylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 46671123
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 71889911

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The IUPAC name of [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone (CID 36706847) is [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone.
What is the SMILES notation for [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The canonical SMILES for [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone is C[C@@H]1CCCN(C(=O)c2c(-n3cccc3)sc3c2CCSC3)C1.
What is the InChIKey of [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The InChIKey is IKRBDGXMXFLLST-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-13-5-4-9-20(11-13)17(21)16-14-6-10-22-12-15(14)23-18(16)19-7-2-3-8-19/h2-3,7-8,13H,4-6,9-12H2,1H3/t13-/m1/s1.
What are the key properties of [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone has a molecular weight of 346.52 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone is sourced from PubChem (CID 36706847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).