(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide

C15H20N2O3S — CID 97092643

IUPAC(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)N3C[C@H](O)C[C@@H]3C(N)=O)cc2C1
InChIInChI=1S/C15H20N2O3S/c1-8-2-3-12-9(4-8)5-13(21-12)15(20)17-7-10(18)6-11(17)14(16)19/h5,8,10-11,18H,2-4,6-7H2,1H3,(H2,16,19)/t8-,10-,11-/m1/s1
InChIKeyQAIWWQKQSUDIKB-FBIMIBRVSA-N
MW308.40 g/mol
LogP0.93
Rot. Bonds2

About (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide

(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 97092643) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID97092643
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)N3C[C@H](O)C[C@@H]3C(N)=O)cc2C1
InChIInChI=1S/C15H20N2O3S/c1-8-2-3-12-9(4-8)5-13(21-12)15(20)17-7-10(18)6-11(17)14(16)19/h5,8,10-11,18H,2-4,6-7H2,1H3,(H2,16,19)/t8-,10-,11-/m1/s1
InChIKeyQAIWWQKQSUDIKB-FBIMIBRVSA-N
XLogP0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152528
(3R,6R)-6-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
CID 124827656
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775408
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 43092211
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120570226
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979910

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide (CID 97092643) is (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide is C[C@@H]1CCc2sc(C(=O)N3C[C@H](O)C[C@@H]3C(N)=O)cc2C1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QAIWWQKQSUDIKB-FBIMIBRVSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-8-2-3-12-9(4-8)5-13(21-12)15(20)17-7-10(18)6-11(17)14(16)19/h5,8,10-11,18H,2-4,6-7H2,1H3,(H2,16,19)/t8-,10-,11-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 97092643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).