(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

C18H19NO4S — CID 94866932

IUPAC(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2c2ccsc2)cc2c1OCCO2
InChIInChI=1S/C18H19NO4S/c1-21-15-9-13(10-16-17(15)23-7-6-22-16)18(20)19-5-2-3-14(19)12-4-8-24-11-12/h4,8-11,14H,2-3,5-7H2,1H3/t14-/m0/s1
InChIKeyRRGUZKAXSRVROX-AWEZNQCLSA-N
MW345.42 g/mol
LogP3.51
Rot. Bonds3

About (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 94866932) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID94866932
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2c2ccsc2)cc2c1OCCO2
InChIInChI=1S/C18H19NO4S/c1-21-15-9-13(10-16-17(15)23-7-6-22-16)18(20)19-5-2-3-14(19)12-4-8-24-11-12/h4,8-11,14H,2-3,5-7H2,1H3/t14-/m0/s1
InChIKeyRRGUZKAXSRVROX-AWEZNQCLSA-N
XLogP3.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95127464
(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714352
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948024
2,3-dihydro-1-benzofuran-5-yl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948031
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 107980311
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
2-[2-ethoxy-4-(2-thiophen-3-ylpyrrolidine-1-carbonyl)phenoxy]acetic acid
CID 119180840
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55722299
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 64591656

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 94866932) is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@H]2c2ccsc2)cc2c1OCCO2.
What is the InChIKey of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is RRGUZKAXSRVROX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-21-15-9-13(10-16-17(15)23-7-6-22-16)18(20)19-5-2-3-14(19)12-4-8-24-11-12/h4,8-11,14H,2-3,5-7H2,1H3/t14-/m0/s1.
What are the key properties of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 345.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 94866932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).