ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C16H15BrN2O3S — CID 978753

IUPACethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cncc(Br)c2)sc2c1CCC2
InChIInChI=1S/C16H15BrN2O3S/c1-2-22-16(21)13-11-4-3-5-12(11)23-15(13)19-14(20)9-6-10(17)8-18-7-9/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyGAYREULIXVHNGV-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.82
Rot. Bonds4

About ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 978753) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID978753
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Nameethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cncc(Br)c2)sc2c1CCC2
InChIInChI=1S/C16H15BrN2O3S/c1-2-22-16(21)13-11-4-3-5-12(11)23-15(13)19-14(20)9-6-10(17)8-18-7-9/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyGAYREULIXVHNGV-UHFFFAOYSA-N
XLogP3.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 978753) is ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cncc(Br)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GAYREULIXVHNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-2-22-16(21)13-11-4-3-5-12(11)23-15(13)19-14(20)9-6-10(17)8-18-7-9/h6-8H,2-5H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 395.28 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 978753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).