(4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide

About (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide

(4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide (PubChem CID 99812045) has the molecular formula C12H14N4OS3 and a molecular weight of 326.47 g/mol. Its IUPAC name is (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide.

Molecular Properties

Compound Name	(4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
PubChem CID	99812045
Molecular Formula	C12H14N4OS3
Molecular Weight	326.47 g/mol
Exact Mass	326.03
IUPAC Name	(4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
SMILES	Cn1c(CNC(=O)[C@H]2SCCc3sccc32)n[nH]c1=S
InChI	InChI=1S/C12H14N4OS3/c1-16-9(14-15-12(16)18)6-13-11(17)10-7-2-4-19-8(7)3-5-20-10/h2,4,10H,3,5-6H2,1H3,(H,13,17)(H,15,18)/t10-/m0/s1
InChIKey	IWJZVHFTYLKZGY-JTQLQIEISA-N
XLogP	2.19
TPSA	62.71 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.47
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?

The IUPAC name of (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide (CID 99812045) is (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide.

What is the SMILES notation for (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?

The canonical SMILES for (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide is Cn1c(CNC(=O)[C@H]2SCCc3sccc32)n[nH]c1=S.

What is the InChIKey of (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?

The InChIKey is IWJZVHFTYLKZGY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4OS3/c1-16-9(14-15-12(16)18)6-13-11(17)10-7-2-4-19-8(7)3-5-20-10/h2,4,10H,3,5-6H2,1H3,(H,13,17)(H,15,18)/t10-/m0/s1.

What are the key properties of (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?

(4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide has a molecular weight of 326.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide is sourced from PubChem (CID 99812045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).