(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid

C14H17NO4S — CID 124513461

IUPAC(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H17NO4S/c16-13(15-5-6-19-8-10(15)14(17)18)12-7-9-3-1-2-4-11(9)20-12/h7,10H,1-6,8H2,(H,17,18)/t10-/m1/s1
InChIKeyTVGHAZYTXAQASG-SNVBAGLBSA-N
MW295.36 g/mol
LogP1.55
Rot. Bonds2

About (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid

(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid (PubChem CID 124513461) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
PubChem CID124513461
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H17NO4S/c16-13(15-5-6-19-8-10(15)14(17)18)12-7-9-3-1-2-4-11(9)20-12/h7,10H,1-6,8H2,(H,17,18)/t10-/m1/s1
InChIKeyTVGHAZYTXAQASG-SNVBAGLBSA-N
XLogP1.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
(3S)-4-(5-chlorothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513737
(3S)-4-(4-ethyl-5-propylthiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513410
4-(5-bromo-4-methoxythiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 120521719
1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169383
6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175427
(3S)-4-(4-methoxythiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124596115
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone
CID 94053943
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 81211324
1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 43092211
2-morpholin-4-yl-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46603919

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid (CID 124513461) is (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid is O=C(O)[C@H]1COCCN1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The InChIKey is TVGHAZYTXAQASG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-13(15-5-6-19-8-10(15)14(17)18)12-7-9-3-1-2-4-11(9)20-12/h7,10H,1-6,8H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 124513461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).