[(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

C21H26N2OS2 — CID 9490032

IUPAC[(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
SMILESO=C(c1c(-n2cccc2)sc2c1CCSC2)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C21H26N2OS2/c24-20(23-11-7-15-5-1-2-6-16(15)13-23)19-17-8-12-25-14-18(17)26-21(19)22-9-3-4-10-22/h3-4,9-10,15-16H,1-2,5-8,11-14H2/t15-,16-/m0/s1
InChIKeyFEURCQQNKKNOOV-HOTGVXAUSA-N
MW386.59 g/mol
LogP4.98
Rot. Bonds2

About [(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

[(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 (PubChem CID 9490032) has the molecular formula C21H26N2OS2 and a molecular weight of 386.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID9490032
Molecular FormulaC21H26N2OS2
Molecular Weight386.59 g/mol
Exact Mass386.15
IUPAC Name[(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
SMILESO=C(c1c(-n2cccc2)sc2c1CCSC2)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C21H26N2OS2/c24-20(23-11-7-15-5-1-2-6-16(15)13-23)19-17-8-12-25-14-18(17)26-21(19)22-9-3-4-10-22/h3-4,9-10,15-16H,1-2,5-8,11-14H2/t15-,16-/m0/s1
InChIKeyFEURCQQNKKNOOV-HOTGVXAUSA-N
XLogP4.98
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 36706847
(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
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 111695004
(3-hydroxypiperidin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110880456
[3-(dimethylamino)piperidin-1-yl]-(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methanone
CID 126767299
[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-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide
CID 43062699
N-[(3R)-2-oxopiperidin-3-yl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 94364027
N-(4-carbamoylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26721122
N-[3-(morpholine-4-carbonyl)phenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 55797175

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1c(-n2cccc2)sc2c1CCSC2)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is FEURCQQNKKNOOV-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N2OS2/c24-20(23-11-7-15-5-1-2-6-16(15)13-23)19-17-8-12-25-14-18(17)26-21(19)22-9-3-4-10-22/h3-4,9-10,15-16H,1-2,5-8,11-14H2/t15-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 386.59 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 9490032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).