N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H16ClN3O3S — CID 121030454

IUPACN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)C1COc2ccccc2O1
InChIInChI=1S/C20H16ClN3O3S/c21-12-4-3-5-13(8-12)24-19(14-10-28-11-15(14)23-24)22-20(25)18-9-26-16-6-1-2-7-17(16)27-18/h1-8,18H,9-11H2,(H,22,25)
InChIKeyLSHFDYWTJOLKTC-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.05
Rot. Bonds3

About N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 121030454) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID121030454
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)C1COc2ccccc2O1
InChIInChI=1S/C20H16ClN3O3S/c21-12-4-3-5-13(8-12)24-19(14-10-28-11-15(14)23-24)22-20(25)18-9-26-16-6-1-2-7-17(16)27-18/h1-8,18H,9-11H2,(H,22,25)
InChIKeyLSHFDYWTJOLKTC-UHFFFAOYSA-N
XLogP4.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121030663
2,5-dichloro-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4208067
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 18553425
3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4670619
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7096440
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7096442
3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)cyclobutanecarboxamide
CID 121030371
N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 7424050
(3R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41131391
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 7484156

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 121030454) is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LSHFDYWTJOLKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-12-4-3-5-13(8-12)24-19(14-10-28-11-15(14)23-24)22-20(25)18-9-26-16-6-1-2-7-17(16)27-18/h1-8,18H,9-11H2,(H,22,25).
What are the key properties of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 413.89 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 121030454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).