N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide

About N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53292566) has the molecular formula C16H18N5O4S2+ and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name	N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID	53292566
Molecular Formula	C16H18N5O4S2+
Molecular Weight	408.49 g/mol
Exact Mass	408.08
IUPAC Name	N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILES	CC(=O)N1CCc2c(sc(NC(=O)C(C)Sc3c(=O)o[nH][n+]3C)c2C#N)C1
InChI	InChI=1S/C16H17N5O4S2/c1-8(26-15-16(24)25-19-20(15)3)13(23)18-14-11(6-17)10-4-5-21(9(2)22)7-12(10)27-14/h8H,4-5,7H2,1-3H3,(H-,18,19,23,24)/p+1
InChIKey	HFVAIWUEKWOLQX-UHFFFAOYSA-O
XLogP	0.75
TPSA	123.08 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?

The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53292566) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?

The canonical SMILES for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is CC(=O)N1CCc2c(sc(NC(=O)C(C)Sc3c(=O)o[nH][n+]3C)c2C#N)C1.

What is the InChIKey of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?

The InChIKey is HFVAIWUEKWOLQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5O4S2/c1-8(26-15-16(24)25-19-20(15)3)13(23)18-14-11(6-17)10-4-5-21(9(2)22)7-12(10)27-14/h8H,4-5,7H2,1-3H3,(H-,18,19,23,24)/p+1.

What are the key properties of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 408.49 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53292566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).