(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C15H19NO4S — CID 61152528

IUPAC(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CC(O)C[C@H]3C(=O)O)cc2C1
InChIInChI=1S/C15H19NO4S/c1-8-2-3-12-9(4-8)5-13(21-12)14(18)16-7-10(17)6-11(16)15(19)20/h5,8,10-11,17H,2-4,6-7H2,1H3,(H,19,20)/t8?,10?,11-/m0/s1
InChIKeyICVXNVGQZDEMQX-RFBVYIQQSA-N
MW309.39 g/mol
LogP1.53
Rot. Bonds2

About (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61152528) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61152528
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CC(O)C[C@H]3C(=O)O)cc2C1
InChIInChI=1S/C15H19NO4S/c1-8-2-3-12-9(4-8)5-13(21-12)14(18)16-7-10(17)6-11(16)15(19)20/h5,8,10-11,17H,2-4,6-7H2,1H3,(H,19,20)/t8?,10?,11-/m0/s1
InChIKeyICVXNVGQZDEMQX-RFBVYIQQSA-N
XLogP1.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 97092643
1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 43092211
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775408
4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979910
(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-carbonyl chloride
CID 6485363
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450
(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120570226
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112772688
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 61152528) is (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1CCc2sc(C(=O)N3CC(O)C[C@H]3C(=O)O)cc2C1.
What is the InChIKey of (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ICVXNVGQZDEMQX-RFBVYIQQSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-8-2-3-12-9(4-8)5-13(21-12)14(18)16-7-10(17)6-11(16)15(19)20/h5,8,10-11,17H,2-4,6-7H2,1H3,(H,19,20)/t8?,10?,11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61152528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).