(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid

C20H21NO3S2 — CID 120978747

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2ccccc2SCc2cccs2)C[C@@H]1C1CC1
InChIInChI=1S/C20H21NO3S2/c22-19(21-10-16(13-7-8-13)17(11-21)20(23)24)15-5-1-2-6-18(15)26-12-14-4-3-9-25-14/h1-6,9,13,16-17H,7-8,10-12H2,(H,23,24)/t16-,17+/m1/s1
InChIKeyXOWJGHRHWQMOTR-SJORKVTESA-N
MW387.53 g/mol
LogP4.22
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978747) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120978747
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2ccccc2SCc2cccs2)C[C@@H]1C1CC1
InChIInChI=1S/C20H21NO3S2/c22-19(21-10-16(13-7-8-13)17(11-21)20(23)24)15-5-1-2-6-18(15)26-12-14-4-3-9-25-14/h1-6,9,13,16-17H,7-8,10-12H2,(H,23,24)/t16-,17+/m1/s1
InChIKeyXOWJGHRHWQMOTR-SJORKVTESA-N
XLogP4.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 17466011
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120979234
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17439879
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 32646532
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 120978747) is (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2ccccc2SCc2cccs2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XOWJGHRHWQMOTR-SJORKVTESA-N. The full InChI is InChI=1S/C20H21NO3S2/c22-19(21-10-16(13-7-8-13)17(11-21)20(23)24)15-5-1-2-6-18(15)26-12-14-4-3-9-25-14/h1-6,9,13,16-17H,7-8,10-12H2,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 387.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).