N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide

C17H22N4O3S2 — CID 127414110

IUPACN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H22N4O3S2/c1-11-16(12(2)21(19-11)14-5-8-26(23,24)10-14)18-17(22)20-6-3-15-13(9-20)4-7-25-15/h4,7,14H,3,5-6,8-10H2,1-2H3,(H,18,22)
InChIKeySKHHRZORIUVYQE-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.51
Rot. Bonds2

About N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 127414110) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
PubChem CID127414110
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H22N4O3S2/c1-11-16(12(2)21(19-11)14-5-8-26(23,24)10-14)18-17(22)20-6-3-15-13(9-20)4-7-25-15/h4,7,14H,3,5-6,8-10H2,1-2H3,(H,18,22)
InChIKeySKHHRZORIUVYQE-UHFFFAOYSA-N
XLogP2.51
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (CID 127414110) is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)N1CCc2sccc2C1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
The InChIKey is SKHHRZORIUVYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-11-16(12(2)21(19-11)14-5-8-26(23,24)10-14)18-17(22)20-6-3-15-13(9-20)4-7-25-15/h4,7,14H,3,5-6,8-10H2,1-2H3,(H,18,22).
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 127414110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).