ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C25H22FN3O5S2 — CID 121040906

IUPACethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O5S2/c1-4-34-25(31)22-21(20-14(2)13-15(3)27-24(20)35-22)28-23(30)18-7-5-6-8-19(18)29-36(32,33)17-11-9-16(26)10-12-17/h5-13,29H,4H2,1-3H3,(H,28,30)
InChIKeyNYMRNERUMZEEMZ-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.28
Rot. Bonds7

About ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 121040906) has the molecular formula C25H22FN3O5S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID121040906
Molecular FormulaC25H22FN3O5S2
Molecular Weight527.60 g/mol
Exact Mass527.10
IUPAC Nameethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O5S2/c1-4-34-25(31)22-21(20-14(2)13-15(3)27-24(20)35-22)28-23(30)18-7-5-6-8-19(18)29-36(32,33)17-11-9-16(26)10-12-17/h5-13,29H,4H2,1-3H3,(H,28,30)
InChIKeyNYMRNERUMZEEMZ-UHFFFAOYSA-N
XLogP5.28
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 334460
Methyl 3-amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxylate
CID 753694
Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
3-amino-N-(2-fluorophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 926746
Methyl 4-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)benzoate
CID 1006899
Ethenyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 691782
Methyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 613092
Methyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 689249
9-(methoxymethyl)-2,7-dimethyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one
CID 645208
Ethyl 3-amino-2-(anilinocarbonyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 990682
Ethyl 2-[(4-acetylanilino)carbonyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 990684
Ethyl 3-amino-2-carbamoyl-6-methyl-4-phenylthieno[2,3-b]pyridine-5-carboxylate
CID 990724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 121040906) is ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NYMRNERUMZEEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S2/c1-4-34-25(31)22-21(20-14(2)13-15(3)27-24(20)35-22)28-23(30)18-7-5-6-8-19(18)29-36(32,33)17-11-9-16(26)10-12-17/h5-13,29H,4H2,1-3H3,(H,28,30).
What are the key properties of ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 121040906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).