2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

C17H21N3O3S — CID 4577202

IUPAC2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C17H21N3O3S/c1-11-7-5-6-8-14(11)20-15(18-16(21)17(2,3)4)12-9-24(22,23)10-13(12)19-20/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyPDTFWZGSSLLDFW-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.59
Rot. Bonds2

About 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 4577202) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
PubChem CID4577202
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C17H21N3O3S/c1-11-7-5-6-8-14(11)20-15(18-16(21)17(2,3)4)12-9-24(22,23)10-13(12)19-20/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyPDTFWZGSSLLDFW-UHFFFAOYSA-N
XLogP2.59
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (CID 4577202) is 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is Cc1ccccc1-n1nc2c(c1NC(=O)C(C)(C)C)CS(=O)(=O)C2.
What is the InChIKey of 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The InChIKey is PDTFWZGSSLLDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-7-5-6-8-14(11)20-15(18-16(21)17(2,3)4)12-9-24(22,23)10-13(12)19-20/h5-8H,9-10H2,1-4H3,(H,18,21).
What are the key properties of 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 347.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 4577202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).