N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C23H21N3O4S — CID 20856266

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2nn(C)c3sc(C(=O)NCC4COc5ccccc5O4)cc23)c1
InChIInChI=1S/C23H21N3O4S/c1-26-23-17(21(25-26)14-6-5-7-15(10-14)28-2)11-20(31-23)22(27)24-12-16-13-29-18-8-3-4-9-19(18)30-16/h3-11,16H,12-13H2,1-2H3,(H,24,27)
InChIKeyMXTNWILUZPBXDL-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.88
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 20856266) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID20856266
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2nn(C)c3sc(C(=O)NCC4COc5ccccc5O4)cc23)c1
InChIInChI=1S/C23H21N3O4S/c1-26-23-17(21(25-26)14-6-5-7-15(10-14)28-2)11-20(31-23)22(27)24-12-16-13-29-18-8-3-4-9-19(18)30-16/h3-11,16H,12-13H2,1-2H3,(H,24,27)
InChIKeyMXTNWILUZPBXDL-UHFFFAOYSA-N
XLogP3.88
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 92661763
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856297
N-[3-(N-ethyl-3-methylanilino)propyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856272
N-(5-chloro-2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856247
ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 24761204
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 146045900
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide
CID 100580391
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
CID 20865329
N,1-dimethyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1484439
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215237
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 39769201
5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide
CID 82172001

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 20856266) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is COc1cccc(-c2nn(C)c3sc(C(=O)NCC4COc5ccccc5O4)cc23)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is MXTNWILUZPBXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-26-23-17(21(25-26)14-6-5-7-15(10-14)28-2)11-20(31-23)22(27)24-12-16-13-29-18-8-3-4-9-19(18)30-16/h3-11,16H,12-13H2,1-2H3,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 20856266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).