1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

C19H20N4OS2 — CID 42470355

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCc3sccc3C2)cc1
InChIInChI=1S/C19H20N4OS2/c1-13-2-4-14(5-3-13)18-20-21-19(25)23(18)10-7-17(24)22-9-6-16-15(12-22)8-11-26-16/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,21,25)
InChIKeyHWHIOHUEMAWODQ-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.95
Rot. Bonds4

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (PubChem CID 42470355) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
PubChem CID42470355
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCc3sccc3C2)cc1
InChIInChI=1S/C19H20N4OS2/c1-13-2-4-14(5-3-13)18-20-21-19(25)23(18)10-7-17(24)22-9-6-16-15(12-22)8-11-26-16/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,21,25)
InChIKeyHWHIOHUEMAWODQ-UHFFFAOYSA-N
XLogP3.95
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (CID 42470355) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCc3sccc3C2)cc1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The InChIKey is HWHIOHUEMAWODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-13-2-4-14(5-3-13)18-20-21-19(25)23(18)10-7-17(24)22-9-6-16-15(12-22)8-11-26-16/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,21,25).
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one has a molecular weight of 384.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is sourced from PubChem (CID 42470355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).