[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C17H15BrN2O5S — CID 3593918

IUPAC[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cncc(Br)c2)sc2c1CCC2
InChIInChI=1S/C17H15BrN2O5S/c1-24-17(23)14-11-3-2-4-12(11)26-15(14)20-13(21)8-25-16(22)9-5-10(18)7-19-6-9/h5-7H,2-4,8H2,1H3,(H,20,21)
InChIKeyPWQHSYILTXCHSP-UHFFFAOYSA-N
MW439.29 g/mol
LogP2.98
Rot. Bonds5

About [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 3593918) has the molecular formula C17H15BrN2O5S and a molecular weight of 439.29 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID3593918
Molecular FormulaC17H15BrN2O5S
Molecular Weight439.29 g/mol
Exact Mass437.99
IUPAC Name[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cncc(Br)c2)sc2c1CCC2
InChIInChI=1S/C17H15BrN2O5S/c1-24-17(23)14-11-3-2-4-12(11)26-15(14)20-13(21)8-25-16(22)9-5-10(18)7-19-6-9/h5-7H,2-4,8H2,1H3,(H,20,21)
InChIKeyPWQHSYILTXCHSP-UHFFFAOYSA-N
XLogP2.98
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4851490
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365386
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2417603
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 16522500
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
diethyl 5-[[2-(5-bromopyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2680713
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519556
ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3891408
methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5013717

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 3593918) is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2cncc(Br)c2)sc2c1CCC2.
What is the InChIKey of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is PWQHSYILTXCHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5S/c1-24-17(23)14-11-3-2-4-12(11)26-15(14)20-13(21)8-25-16(22)9-5-10(18)7-19-6-9/h5-7H,2-4,8H2,1H3,(H,20,21).
What are the key properties of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 439.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3593918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).