N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C16H15BrN2O2S — CID 2537029

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1cc2c(s1)CCC2)Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2O2S/c17-11-5-1-2-6-12(11)19-15(20)9-18-16(21)14-8-10-4-3-7-13(10)22-14/h1-2,5-6,8H,3-4,7,9H2,(H,18,21)(H,19,20)
InChIKeyPSMWDBRGBSTULZ-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.37
Rot. Bonds4

About N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 2537029) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID2537029
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1cc2c(s1)CCC2)Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2O2S/c17-11-5-1-2-6-12(11)19-15(20)9-18-16(21)14-8-10-4-3-7-13(10)22-14/h1-2,5-6,8H,3-4,7,9H2,(H,18,21)(H,19,20)
InChIKeyPSMWDBRGBSTULZ-UHFFFAOYSA-N
XLogP3.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 2537029) is N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is O=C(CNC(=O)c1cc2c(s1)CCC2)Nc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is PSMWDBRGBSTULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c17-11-5-1-2-6-12(11)19-15(20)9-18-16(21)14-8-10-4-3-7-13(10)22-14/h1-2,5-6,8H,3-4,7,9H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 2537029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).