6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C16H20N6O2S2 — CID 5076324

IUPAC6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=S)NC(=O)c3ccn(C)n3)c2C(N)=O)C1
InChIInChI=1S/C16H20N6O2S2/c1-3-22-7-4-9-11(8-22)26-15(12(9)13(17)23)19-16(25)18-14(24)10-5-6-21(2)20-10/h5-6H,3-4,7-8H2,1-2H3,(H2,17,23)(H2,18,19,24,25)
InChIKeyYVBUOGVDYWDDCO-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.09
Rot. Bonds4

About 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 5076324) has the molecular formula C16H20N6O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID5076324
Molecular FormulaC16H20N6O2S2
Molecular Weight392.51 g/mol
Exact Mass392.11
IUPAC Name6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=S)NC(=O)c3ccn(C)n3)c2C(N)=O)C1
InChIInChI=1S/C16H20N6O2S2/c1-3-22-7-4-9-11(8-22)26-15(12(9)13(17)23)19-16(25)18-14(24)10-5-6-21(2)20-10/h5-6H,3-4,7-8H2,1-2H3,(H2,17,23)(H2,18,19,24,25)
InChIKeyYVBUOGVDYWDDCO-UHFFFAOYSA-N
XLogP1.09
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 5076324) is 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN1CCc2c(sc(NC(=S)NC(=O)c3ccn(C)n3)c2C(N)=O)C1.
What is the InChIKey of 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is YVBUOGVDYWDDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S2/c1-3-22-7-4-9-11(8-22)26-15(12(9)13(17)23)19-16(25)18-14(24)10-5-6-21(2)20-10/h5-6H,3-4,7-8H2,1-2H3,(H2,17,23)(H2,18,19,24,25).
What are the key properties of 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 5076324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).