1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide

C14H14BrN3O2S — CID 114896382

IUPAC1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H14BrN3O2S/c15-7-3-4-10-8(6-7)11(16)12(21-10)14(20)18-5-1-2-9(18)13(17)19/h3-4,6,9H,1-2,5,16H2,(H2,17,19)
InChIKeyHZSDYXVZKKFSBP-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.34
Rot. Bonds2

About 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide

1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 114896382) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID114896382
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H14BrN3O2S/c15-7-3-4-10-8(6-7)11(16)12(21-10)14(20)18-5-1-2-9(18)13(17)19/h3-4,6,9H,1-2,5,16H2,(H2,17,19)
InChIKeyHZSDYXVZKKFSBP-UHFFFAOYSA-N
XLogP2.34
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 114896664
(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 114896482
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114896462
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929
3-amino-5-bromo-N-cyclopentyl-1-benzothiophene-2-carboxamide
CID 114896323
(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 114896588
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 114896329
(2R)-1-(5-bromo-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
CID 95118501
3-amino-5-bromo-N-cyclopentyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114896397

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 114896382) is 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HZSDYXVZKKFSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c15-7-3-4-10-8(6-7)11(16)12(21-10)14(20)18-5-1-2-9(18)13(17)19/h3-4,6,9H,1-2,5,16H2,(H2,17,19).
What are the key properties of 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide?
1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 368.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 114896382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).