[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone

C19H24N2O2S — CID 97306180

IUPAC[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccc(C(=O)N2C[C@H](SC)[C@@H](N3CCCC3)C2)cc1
InChIInChI=1S/C19H24N2O2S/c1-3-12-23-16-8-6-15(7-9-16)19(22)21-13-17(18(14-21)24-2)20-10-4-5-11-20/h1,6-9,17-18H,4-5,10-14H2,2H3/t17-,18-/m0/s1
InChIKeyWYKJHIPRPQLKRP-ROUUACIJSA-N
MW344.48 g/mol
LogP2.35
Rot. Bonds5

About [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone

[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone (PubChem CID 97306180) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
PubChem CID97306180
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccc(C(=O)N2C[C@H](SC)[C@@H](N3CCCC3)C2)cc1
InChIInChI=1S/C19H24N2O2S/c1-3-12-23-16-8-6-15(7-9-16)19(22)21-13-17(18(14-21)24-2)20-10-4-5-11-20/h1,6-9,17-18H,4-5,10-14H2,2H3/t17-,18-/m0/s1
InChIKeyWYKJHIPRPQLKRP-ROUUACIJSA-N
XLogP2.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
CID 119178054
4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
CID 119239020
2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide
CID 125144581
(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 122142328
[4-(2-fluorophenyl)piperazin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 6471948
[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 97306187
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 133126113
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide
CID 26742120
[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 146098594
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone (CID 97306180) is [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone is C#CCOc1ccc(C(=O)N2C[C@H](SC)[C@@H](N3CCCC3)C2)cc1.
What is the InChIKey of [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone?
The InChIKey is WYKJHIPRPQLKRP-ROUUACIJSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-3-12-23-16-8-6-15(7-9-16)19(22)21-13-17(18(14-21)24-2)20-10-4-5-11-20/h1,6-9,17-18H,4-5,10-14H2,2H3/t17-,18-/m0/s1.
What are the key properties of [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone?
[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone has a molecular weight of 344.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 97306180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).