3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one

C22H17ClN4O4S — CID 137308202

IUPAC3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESNc1c(-c2ccc[nH]c2=O)nn(C(=O)c2cccc3c2OCCO3)c1Cc1ccc(Cl)s1
InChIInChI=1S/C22H17ClN4O4S/c23-17-7-6-12(32-17)11-15-18(24)19(13-4-2-8-25-21(13)28)26-27(15)22(29)14-3-1-5-16-20(14)31-10-9-30-16/h1-8H,9-11,24H2,(H,25,28)
InChIKeyIIWQDKDAKBPUDI-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.59
Rot. Bonds4

About 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one

3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one (PubChem CID 137308202) has the molecular formula C22H17ClN4O4S and a molecular weight of 468.92 g/mol. Its IUPAC name is 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one
PubChem CID137308202
Molecular FormulaC22H17ClN4O4S
Molecular Weight468.92 g/mol
Exact Mass468.07
IUPAC Name3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESNc1c(-c2ccc[nH]c2=O)nn(C(=O)c2cccc3c2OCCO3)c1Cc1ccc(Cl)s1
InChIInChI=1S/C22H17ClN4O4S/c23-17-7-6-12(32-17)11-15-18(24)19(13-4-2-8-25-21(13)28)26-27(15)22(29)14-3-1-5-16-20(14)31-10-9-30-16/h1-8H,9-11,24H2,(H,25,28)
InChIKeyIIWQDKDAKBPUDI-UHFFFAOYSA-N
XLogP3.59
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 71543721
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-pyrrolidin-2-ylpyrazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 160950714
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 91788683
[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one
CID 137308196
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one;3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-1H-pyridin-2-one;furan-3-carboxylic acid
CID 158719271
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
CID 61056888
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 81213695

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one (CID 137308202) is 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one is Nc1c(-c2ccc[nH]c2=O)nn(C(=O)c2cccc3c2OCCO3)c1Cc1ccc(Cl)s1.
What is the InChIKey of 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
The InChIKey is IIWQDKDAKBPUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4S/c23-17-7-6-12(32-17)11-15-18(24)19(13-4-2-8-25-21(13)28)26-27(15)22(29)14-3-1-5-16-20(14)31-10-9-30-16/h1-8H,9-11,24H2,(H,25,28).
What are the key properties of 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one has a molecular weight of 468.92 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137308202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).