1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

C16H13Cl2NO3S — CID 119355332

IUPAC1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)s2)C1
InChIInChI=1S/C16H13Cl2NO3S/c17-11-5-10(6-12(18)7-11)13-1-2-14(23-13)15(20)19-4-3-9(8-19)16(21)22/h1-2,5-7,9H,3-4,8H2,(H,21,22)
InChIKeyOCWIPCNOVSFXEY-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.27
Rot. Bonds3

About 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355332) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119355332
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)s2)C1
InChIInChI=1S/C16H13Cl2NO3S/c17-11-5-10(6-12(18)7-11)13-1-2-14(23-13)15(20)19-4-3-9(8-19)16(21)22/h1-2,5-7,9H,3-4,8H2,(H,21,22)
InChIKeyOCWIPCNOVSFXEY-UHFFFAOYSA-N
XLogP4.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[5-(4-chlorophenyl)thiophen-2-yl]methanone
CID 119485306
(5-phenylthiophen-2-yl)-[(3R)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 164637032
3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136541152
(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 129397533
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703630
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917459
[(3R)-3-aminopyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 81468886

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 119355332) is 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)s2)C1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OCWIPCNOVSFXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c17-11-5-10(6-12(18)7-11)13-1-2-14(23-13)15(20)19-4-3-9(8-19)16(21)22/h1-2,5-7,9H,3-4,8H2,(H,21,22).
What are the key properties of 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 370.26 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).