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

C15H19NO3S2 — CID 78979910

IUPAC4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CCSCC3C(=O)O)cc2C1
InChIInChI=1S/C15H19NO3S2/c1-9-2-3-12-10(6-9)7-13(21-12)14(17)16-4-5-20-8-11(16)15(18)19/h7,9,11H,2-6,8H2,1H3,(H,18,19)
InChIKeyIHYNFTSULBTCFM-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.52
Rot. Bonds2

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

4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 78979910) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID78979910
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CCSCC3C(=O)O)cc2C1
InChIInChI=1S/C15H19NO3S2/c1-9-2-3-12-10(6-9)7-13(21-12)14(17)16-4-5-20-8-11(16)15(18)19/h7,9,11H,2-6,8H2,1H3,(H,18,19)
InChIKeyIHYNFTSULBTCFM-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 43092211
(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152528
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775408
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450
[(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
(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 31982484
4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980348
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 97092643
(3R,6R)-6-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
CID 124827656
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 78979910) is 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid is CC1CCc2sc(C(=O)N3CCSCC3C(=O)O)cc2C1.
What is the InChIKey of 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is IHYNFTSULBTCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-9-2-3-12-10(6-9)7-13(21-12)14(17)16-4-5-20-8-11(16)15(18)19/h7,9,11H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 325.46 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).