(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid

C15H15NO4S — CID 124513715

IUPAC(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOC[C@H]2C(=O)O)sc2ccccc12
InChIInChI=1S/C15H15NO4S/c1-9-10-4-2-3-5-12(10)21-13(9)14(17)16-6-7-20-8-11(16)15(18)19/h2-5,11H,6-8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyKZNOGOOUUTVHEF-NSHDSACASA-N
MW305.35 g/mol
LogP2.14
Rot. Bonds2

About (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid

(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid (PubChem CID 124513715) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
PubChem CID124513715
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOC[C@H]2C(=O)O)sc2ccccc12
InChIInChI=1S/C15H15NO4S/c1-9-10-4-2-3-5-12(10)21-13(9)14(17)16-6-7-20-8-11(16)15(18)19/h2-5,11H,6-8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyKZNOGOOUUTVHEF-NSHDSACASA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 119216837
(3S)-4-(3-methylthiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513592
4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 119215888
(3R)-4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 125150119
[(2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-2-yl]-morpholin-4-ylmethanone
CID 95718120
(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152228
4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]morpholine-3-carboxylic acid
CID 120521758
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
(3S)-4-(2-ethylbenzoyl)morpholine-3-carboxylic acid
CID 124596295
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788
(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 134074577
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid (CID 124513715) is (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid is Cc1c(C(=O)N2CCOC[C@H]2C(=O)O)sc2ccccc12.
What is the InChIKey of (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The InChIKey is KZNOGOOUUTVHEF-NSHDSACASA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9-10-4-2-3-5-12(10)21-13(9)14(17)16-6-7-20-8-11(16)15(18)19/h2-5,11H,6-8H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 124513715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).