2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide

C22H23N3O3S — CID 131670594

IUPAC2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESCOc1ccccc1CN1CC2c3cc(-c4cnn(C)c4)ccc3S(=O)(=O)C2C1
InChIInChI=1S/C22H23N3O3S/c1-24-11-17(10-23-24)15-7-8-21-18(9-15)19-13-25(14-22(19)29(21,26)27)12-16-5-3-4-6-20(16)28-2/h3-11,19,22H,12-14H2,1-2H3
InChIKeyTYDBTNTYGVKDNL-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.85
Rot. Bonds4

About 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide

2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (PubChem CID 131670594) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
PubChem CID131670594
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESCOc1ccccc1CN1CC2c3cc(-c4cnn(C)c4)ccc3S(=O)(=O)C2C1
InChIInChI=1S/C22H23N3O3S/c1-24-11-17(10-23-24)15-7-8-21-18(9-15)19-13-25(14-22(19)29(21,26)27)12-16-5-3-4-6-20(16)28-2/h3-11,19,22H,12-14H2,1-2H3
InChIKeyTYDBTNTYGVKDNL-UHFFFAOYSA-N
XLogP2.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
CID 131670586
2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
CID 131673148
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 171692425
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420340
1-(2-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
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(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 6937591
2-methoxy-5-(1-methylpyrazol-4-yl)benzenethiol
CID 174151969
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863865
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009462
1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-3-ylethanone
CID 157130590
(3aS)-2-[(2-methoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470775

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (CID 131670594) is 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is COc1ccccc1CN1CC2c3cc(-c4cnn(C)c4)ccc3S(=O)(=O)C2C1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The InChIKey is TYDBTNTYGVKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-24-11-17(10-23-24)15-7-8-21-18(9-15)19-13-25(14-22(19)29(21,26)27)12-16-5-3-4-6-20(16)28-2/h3-11,19,22H,12-14H2,1-2H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide has a molecular weight of 409.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is sourced from PubChem (CID 131670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).