(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide

C22H23ClN2O3S — CID 97088434

IUPAC(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@](C)(O)[C@H]2CCCN2C(=O)Nc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-22(27,14-9-11-15(28-2)12-10-14)18-8-5-13-25(18)21(26)24-20-19(23)16-6-3-4-7-17(16)29-20/h3-4,6-7,9-12,18,27H,5,8,13H2,1-2H3,(H,24,26)/t18-,22+/m1/s1
InChIKeyYEKDDCBUFIMHPK-GCJKJVERSA-N
MW430.96 g/mol
LogP5.47
Rot. Bonds4

About (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide

(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 97088434) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
PubChem CID97088434
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@](C)(O)[C@H]2CCCN2C(=O)Nc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-22(27,14-9-11-15(28-2)12-10-14)18-8-5-13-25(18)21(26)24-20-19(23)16-6-3-4-7-17(16)29-20/h3-4,6-7,9-12,18,27H,5,8,13H2,1-2H3,(H,24,26)/t18-,22+/m1/s1
InChIKeyYEKDDCBUFIMHPK-GCJKJVERSA-N
XLogP5.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide (CID 97088434) is (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide is COc1ccc([C@](C)(O)[C@H]2CCCN2C(=O)Nc2sc3ccccc3c2Cl)cc1.
What is the InChIKey of (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is YEKDDCBUFIMHPK-GCJKJVERSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-22(27,14-9-11-15(28-2)12-10-14)18-8-5-13-25(18)21(26)24-20-19(23)16-6-3-4-7-17(16)29-20/h3-4,6-7,9-12,18,27H,5,8,13H2,1-2H3,(H,24,26)/t18-,22+/m1/s1.
What are the key properties of (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97088434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).