[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C23H21ClN2O3S2 — CID 55428331

IUPAC[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCC1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C23H21ClN2O3S2/c1-15-18-10-13-30-21(18)9-11-25(15)23(27)17-6-7-19(24)22(14-17)31(28,29)26-12-8-16-4-2-3-5-20(16)26/h2-7,10,13-15H,8-9,11-12H2,1H3
InChIKeyCYRZITDSELARBS-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.91
Rot. Bonds3

About [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 55428331) has the molecular formula C23H21ClN2O3S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID55428331
Molecular FormulaC23H21ClN2O3S2
Molecular Weight473.02 g/mol
Exact Mass472.07
IUPAC Name[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCC1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C23H21ClN2O3S2/c1-15-18-10-13-30-21(18)9-11-25(15)23(27)17-6-7-19(24)22(14-17)31(28,29)26-12-8-16-4-2-3-5-20(16)26/h2-7,10,13-15H,8-9,11-12H2,1H3
InChIKeyCYRZITDSELARBS-UHFFFAOYSA-N
XLogP4.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 27331877
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 4287223
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 8948806
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 2541060
(3-iodophenyl)-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 8948818

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 55428331) is [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CC1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is CYRZITDSELARBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S2/c1-15-18-10-13-30-21(18)9-11-25(15)23(27)17-6-7-19(24)22(14-17)31(28,29)26-12-8-16-4-2-3-5-20(16)26/h2-7,10,13-15H,8-9,11-12H2,1H3.
What are the key properties of [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 473.02 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 55428331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).