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

C20H19N3O2S2 — CID 26720406

IUPACN-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1
InChIInChI=1S/C20H19N3O2S2/c1-13(24)21-14-5-4-6-15(11-14)22-19(25)18-16-7-10-26-12-17(16)27-20(18)23-8-2-3-9-23/h2-6,8-9,11H,7,10,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyAMNZQCVJFHQZMM-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.54
Rot. Bonds4

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

N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 26720406) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID26720406
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC NameN-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1
InChIInChI=1S/C20H19N3O2S2/c1-13(24)21-14-5-4-6-15(11-14)22-19(25)18-16-7-10-26-12-17(16)27-20(18)23-8-2-3-9-23/h2-6,8-9,11H,7,10,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyAMNZQCVJFHQZMM-UHFFFAOYSA-N
XLogP4.54
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 26720406) is N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is CC(=O)Nc1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is AMNZQCVJFHQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-13(24)21-14-5-4-6-15(11-14)22-19(25)18-16-7-10-26-12-17(16)27-20(18)23-8-2-3-9-23/h2-6,8-9,11H,7,10,12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 26720406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).