ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H27FN4O6S2 — CID 16861697

IUPACethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C(N)=O)C1
InChIInChI=1S/C23H27FN4O6S2/c1-2-34-23(31)27-11-9-17-18(13-27)35-22(19(17)20(25)29)26-21(30)14-4-3-10-28(12-14)36(32,33)16-7-5-15(24)6-8-16/h5-8,14H,2-4,9-13H2,1H3,(H2,25,29)(H,26,30)
InChIKeyUHPGJMWFYWOADH-UHFFFAOYSA-N
MW538.62 g/mol
LogP2.54
Rot. Bonds6

About ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 16861697) has the molecular formula C23H27FN4O6S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID16861697
Molecular FormulaC23H27FN4O6S2
Molecular Weight538.62 g/mol
Exact Mass538.14
IUPAC Nameethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C(N)=O)C1
InChIInChI=1S/C23H27FN4O6S2/c1-2-34-23(31)27-11-9-17-18(13-27)35-22(19(17)20(25)29)26-21(30)14-4-3-10-28(12-14)36(32,33)16-7-5-15(24)6-8-16/h5-8,14H,2-4,9-13H2,1H3,(H2,25,29)(H,26,30)
InChIKeyUHPGJMWFYWOADH-UHFFFAOYSA-N
XLogP2.54
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-O-ethyl 3-O-methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16861698
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
6-O-ethyl 3-O-methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16923879
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829167
ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16863633
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861687
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862884
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993560
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
methyl 3-carbamoyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018098
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5171357

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 16861697) is ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C(N)=O)C1.
What is the InChIKey of ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is UHPGJMWFYWOADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O6S2/c1-2-34-23(31)27-11-9-17-18(13-27)35-22(19(17)20(25)29)26-21(30)14-4-3-10-28(12-14)36(32,33)16-7-5-15(24)6-8-16/h5-8,14H,2-4,9-13H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 16861697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).