N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide

C21H17N3O4S — CID 7484758

IUPACN-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)c1
InChIInChI=1S/C21H17N3O4S/c1-13-5-4-7-15(9-13)24-20(16-11-29(26,27)12-17(16)23-24)22-21(25)19-10-14-6-2-3-8-18(14)28-19/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeyODNAZZDQSWUZPC-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.61
Rot. Bonds3

About N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide

N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 7484758) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide
PubChem CID7484758
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)c1
InChIInChI=1S/C21H17N3O4S/c1-13-5-4-7-15(9-13)24-20(16-11-29(26,27)12-17(16)23-24)22-21(25)19-10-14-6-2-3-8-18(14)28-19/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeyODNAZZDQSWUZPC-UHFFFAOYSA-N
XLogP3.61
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide (CID 7484758) is N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide is Cc1cccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)c1.
What is the InChIKey of N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ODNAZZDQSWUZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13-5-4-7-15(9-13)24-20(16-11-29(26,27)12-17(16)23-24)22-21(25)19-10-14-6-2-3-8-18(14)28-19/h2-10H,11-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7484758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).