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

C22H23N3OS2 — CID 56581064

IUPAC(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C22H23N3OS2/c26-21(25-12-8-17(14-25)23-16-6-2-1-3-7-16)20-18-9-13-27-15-19(18)28-22(20)24-10-4-5-11-24/h1-7,10-11,17,23H,8-9,12-15H2
InChIKeyZFEPKMRSEMLBFP-UHFFFAOYSA-N
MW409.58 g/mol
LogP4.65
Rot. Bonds4

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

(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone (PubChem CID 56581064) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
PubChem CID56581064
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Name(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C22H23N3OS2/c26-21(25-12-8-17(14-25)23-16-6-2-1-3-7-16)20-18-9-13-27-15-19(18)28-22(20)24-10-4-5-11-24/h1-7,10-11,17,23H,8-9,12-15H2
InChIKeyZFEPKMRSEMLBFP-UHFFFAOYSA-N
XLogP4.65
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 36706847
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
N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 43048479
N-[3-(morpholine-4-carbonyl)phenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 55797175
4-[4-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46565832
N-(3,4-difluorophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26736928
N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 32898598
[3-(dimethylamino)piperidin-1-yl]-(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methanone
CID 126767299
N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26819867
N-[(3R)-2-oxopiperidin-3-yl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 94364027

Frequently Asked Questions

What is the IUPAC name of (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone (CID 56581064) is (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone is O=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCC(Nc2ccccc2)C1.
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The InChIKey is ZFEPKMRSEMLBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS2/c26-21(25-12-8-17(14-25)23-16-6-2-1-3-7-16)20-18-9-13-27-15-19(18)28-22(20)24-10-4-5-11-24/h1-7,10-11,17,23H,8-9,12-15H2.
What are the key properties of (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone has a molecular weight of 409.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone is sourced from PubChem (CID 56581064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).