(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C19H21N3OS — CID 134713884

IUPAC(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1sc2ccccc2c1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C19H21N3OS/c1-13-17(16-4-2-3-5-19(16)24-13)11-22-10-14(18(23)12-22)8-15-9-20-6-7-21-15/h2-7,9,14,18,23H,8,10-12H2,1H3/t14-,18-/m1/s1
InChIKeyZVDSTSJKDJKPHR-RDTXWAMCSA-N
MW339.46 g/mol
LogP3.04
Rot. Bonds4

About (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134713884) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134713884
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1sc2ccccc2c1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C19H21N3OS/c1-13-17(16-4-2-3-5-19(16)24-13)11-22-10-14(18(23)12-22)8-15-9-20-6-7-21-15/h2-7,9,14,18,23H,8,10-12H2,1H3/t14-,18-/m1/s1
InChIKeyZVDSTSJKDJKPHR-RDTXWAMCSA-N
XLogP3.04
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134713884) is (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is Cc1sc2ccccc2c1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is ZVDSTSJKDJKPHR-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13-17(16-4-2-3-5-19(16)24-13)11-22-10-14(18(23)12-22)8-15-9-20-6-7-21-15/h2-7,9,14,18,23H,8,10-12H2,1H3/t14-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 339.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134713884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).