4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid

C13H17BrN2O3S — CID 82900986

IUPAC4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCCn1cc(Br)cc1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-2-3-15-7-9(14)6-10(15)12(17)16-4-5-20-8-11(16)13(18)19/h6-7,11H,2-5,8H2,1H3,(H,18,19)
InChIKeyGQYJUYVZBSFAGF-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.30
Rot. Bonds4

About 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid

4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900986) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82900986
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCCn1cc(Br)cc1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-2-3-15-7-9(14)6-10(15)12(17)16-4-5-20-8-11(16)13(18)19/h6-7,11H,2-5,8H2,1H3,(H,18,19)
InChIKeyGQYJUYVZBSFAGF-UHFFFAOYSA-N
XLogP2.30
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445236
(4-bromo-1-propylpyrrol-2-yl)-(4-ethylpiperidin-1-yl)methanone
CID 54877993
(4-bromo-1-propylpyrrol-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43641681
1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426967
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259
(4-bromo-1-propylpyrrol-2-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63620195
(4-bromo-1-propylpyrrol-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43639912
4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980348
3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63793099
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906247

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 82900986) is 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid is CCCn1cc(Br)cc1C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is GQYJUYVZBSFAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-2-3-15-7-9(14)6-10(15)12(17)16-4-5-20-8-11(16)13(18)19/h6-7,11H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 361.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).