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

C21H23N3OS2 — CID 26819867

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCSC3)cc1
InChIInChI=1S/C21H23N3OS2/c1-23(2)16-7-5-15(6-8-16)13-22-20(25)19-17-9-12-26-14-18(17)27-21(19)24-10-3-4-11-24/h3-8,10-11H,9,12-14H2,1-2H3,(H,22,25)
InChIKeyUDLQOUXFFGNJQR-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.32
Rot. Bonds5

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

N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 26819867) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID26819867
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCSC3)cc1
InChIInChI=1S/C21H23N3OS2/c1-23(2)16-7-5-15(6-8-16)13-22-20(25)19-17-9-12-26-14-18(17)27-21(19)24-10-3-4-11-24/h3-8,10-11H,9,12-14H2,1-2H3,(H,22,25)
InChIKeyUDLQOUXFFGNJQR-UHFFFAOYSA-N
XLogP4.32
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 26819867) is N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is CN(C)c1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCSC3)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is UDLQOUXFFGNJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-23(2)16-7-5-15(6-8-16)13-22-20(25)19-17-9-12-26-14-18(17)27-21(19)24-10-3-4-11-24/h3-8,10-11H,9,12-14H2,1-2H3,(H,22,25).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 397.57 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 26819867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).