methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

C25H20N2O5S2 — CID 3679748

IUPACmethyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H20N2O5S2/c1-32-25(29)23-22(19-7-3-5-9-21(19)33-23)26-24(28)17-10-12-18(13-11-17)34(30,31)27-15-14-16-6-2-4-8-20(16)27/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyXRDIBLKBIPIYTL-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.69
Rot. Bonds5

About methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 3679748) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID3679748
Molecular FormulaC25H20N2O5S2
Molecular Weight492.58 g/mol
Exact Mass492.08
IUPAC Namemethyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H20N2O5S2/c1-32-25(29)23-22(19-7-3-5-9-21(19)33-23)26-24(28)17-10-12-18(13-11-17)34(30,31)27-15-14-16-6-2-4-8-20(16)27/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyXRDIBLKBIPIYTL-UHFFFAOYSA-N
XLogP4.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
CID 20944639
methyl 3-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 98143772
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-phenylbenzamide
CID 1010301
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 41235488
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 109061663
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide
CID 1362502
2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide
CID 12006182
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3590382
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3388604
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]pyridine-4-carboxamide
CID 4930404
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 3679748) is methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is XRDIBLKBIPIYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-32-25(29)23-22(19-7-3-5-9-21(19)33-23)26-24(28)17-10-12-18(13-11-17)34(30,31)27-15-14-16-6-2-4-8-20(16)27/h2-13H,14-15H2,1H3,(H,26,28).
What are the key properties of methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3679748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).