N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

C19H25N3O3S3 — CID 43048479

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)CC1
InChIInChI=1S/C19H25N3O3S3/c1-2-28(24,25)22-10-5-14(6-11-22)20-18(23)17-15-7-12-26-13-16(15)27-19(17)21-8-3-4-9-21/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,20,23)
InChIKeyDIWJCVNZTJNSLH-UHFFFAOYSA-N
MW439.63 g/mol
LogP2.87
Rot. Bonds5

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

N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 43048479) has the molecular formula C19H25N3O3S3 and a molecular weight of 439.63 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID43048479
Molecular FormulaC19H25N3O3S3
Molecular Weight439.63 g/mol
Exact Mass439.11
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)CC1
InChIInChI=1S/C19H25N3O3S3/c1-2-28(24,25)22-10-5-14(6-11-22)20-18(23)17-15-7-12-26-13-16(15)27-19(17)21-8-3-4-9-21/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,20,23)
InChIKeyDIWJCVNZTJNSLH-UHFFFAOYSA-N
XLogP2.87
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)-2-pyrrol-1-ylthiophene-3-carboxamide
CID 55962294
N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 32898598
N-(2-acetylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 46671123
N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 112800404
[(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
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 55432922
N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26819867
N-(4-carbamoylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26721122
N-(1-ethylsulfonylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31835472
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 56578434
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 27116121
methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate
CID 55750450

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 43048479) is N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is CCS(=O)(=O)N1CCC(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is DIWJCVNZTJNSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S3/c1-2-28(24,25)22-10-5-14(6-11-22)20-18(23)17-15-7-12-26-13-16(15)27-19(17)21-8-3-4-9-21/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,20,23).
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 43048479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).