4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile

C16H18BrN5OS2 — CID 155555255

IUPAC4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile
SMILESN#Cc1c(NCCN2CCNCC2)sc(C(=O)c2ccc(Br)s2)c1N
InChIInChI=1S/C16H18BrN5OS2/c17-12-2-1-11(24-12)14(23)15-13(19)10(9-18)16(25-15)21-5-8-22-6-3-20-4-7-22/h1-2,20-21H,3-8,19H2
InChIKeyDUSDCWGRDZMGDG-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.57
Rot. Bonds6

About 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile

4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile (PubChem CID 155555255) has the molecular formula C16H18BrN5OS2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile
PubChem CID155555255
Molecular FormulaC16H18BrN5OS2
Molecular Weight440.39 g/mol
Exact Mass439.01
IUPAC Name4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile
SMILESN#Cc1c(NCCN2CCNCC2)sc(C(=O)c2ccc(Br)s2)c1N
InChIInChI=1S/C16H18BrN5OS2/c17-12-2-1-11(24-12)14(23)15-13(19)10(9-18)16(25-15)21-5-8-22-6-3-20-4-7-22/h1-2,20-21H,3-8,19H2
InChIKeyDUSDCWGRDZMGDG-UHFFFAOYSA-N
XLogP2.57
TPSA94.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile (CID 155555255) is 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile is N#Cc1c(NCCN2CCNCC2)sc(C(=O)c2ccc(Br)s2)c1N.
What is the InChIKey of 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile?
The InChIKey is DUSDCWGRDZMGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5OS2/c17-12-2-1-11(24-12)14(23)15-13(19)10(9-18)16(25-15)21-5-8-22-6-3-20-4-7-22/h1-2,20-21H,3-8,19H2.
What are the key properties of 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile?
4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile has a molecular weight of 440.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-piperazin-1-ylethylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 155555255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).