[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

C17H19BrN4O2S — CID 166397927

IUPAC[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1CCCN1C(=O)c1cc2c(Br)cncc2s1)N1CCNCC1
InChIInChI=1S/C17H19BrN4O2S/c18-12-9-20-10-15-11(12)8-14(25-15)17(24)22-5-1-2-13(22)16(23)21-6-3-19-4-7-21/h8-10,13,19H,1-7H2/t13-/m1/s1
InChIKeyAWSNSQFCPIIMNW-CYBMUJFWSA-N
MW423.34 g/mol
LogP2.10
Rot. Bonds2

About [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 166397927) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID166397927
Molecular FormulaC17H19BrN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC Name[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1CCCN1C(=O)c1cc2c(Br)cncc2s1)N1CCNCC1
InChIInChI=1S/C17H19BrN4O2S/c18-12-9-20-10-15-11(12)8-14(25-15)17(24)22-5-1-2-13(22)16(23)21-6-3-19-4-7-21/h8-10,13,19H,1-7H2/t13-/m1/s1
InChIKeyAWSNSQFCPIIMNW-CYBMUJFWSA-N
XLogP2.10
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 166397927) is [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is O=C([C@H]1CCCN1C(=O)c1cc2c(Br)cncc2s1)N1CCNCC1.
What is the InChIKey of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is AWSNSQFCPIIMNW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19BrN4O2S/c18-12-9-20-10-15-11(12)8-14(25-15)17(24)22-5-1-2-13(22)16(23)21-6-3-19-4-7-21/h8-10,13,19H,1-7H2/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 423.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 166397927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).